Standard Compound Records

Database Entry: cq_10507

2D-Structure

3D-Structure

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Basic Information

Name:1,3,4-THIADIAZOLE, 2-AMINO-5-ETHYL-
Synonyms:1,3,4-THIADIAZOLE, 2-AMINO-5-ETHYL-;1,3,4-Thiadiazol-2-amine, 5-ethyl-;14068-53-2;2-Amino-5-ethyl-1,3,4-thiadiazole;4-27-00-08073 (Beilstein Handbook Reference);BRN 0113614;EINECS 237-921-4;NSC 75711;5-ethyl-1,3,4-thiadiazol-2-amine
Molecular Weight:129.18348
Formula:C4H7N3S
CAS:14068-53-2
Isomeric SMILES:CCC1=NN=C(S1)N
Canonical SMILES:CCC1=NN=C(S1)N
InChI:InChI=1/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)
Experimental Water Solubility:
Predicted Water Solubility:3880 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.61 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:169177
PubChem CID:26444
ChemIDplus:014068532
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|2_amino_5_ethyl_1_3_4_thiadiazole|

NMR related

MMCD Experimental_NMR: expnmr_00164 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1141015,3,4,51114.2N_AN_AN_A
2C2151114,13,6,72224.1N_AN_AN_A
3C413915,10,833168.5N_AN_AN_A
4C412811,9,844161.5N_AN_AN_A
5N11712,1,255N_AN_AN_AN_A
6N10613,966N_AN_AN_AN_A
7N9512,1077N_AN_AN_AN_A
8S8413,1288N_AN_AN_AN_A
9H3214N_AN_A1.24N_AN_AN_A
10H4214N_AN_A1.24N_AN_AN_A
11H5214N_AN_A1.24N_AN_AN_A
12H6315N_AN_A2.59N_AN_AN_A
13H7315N_AN_A2.59N_AN_AN_A
14H1111N_AN_A7.22N_AN_AN_A
15H2111N_AN_A7.22N_AN_AN_A

Mass Spectra related

C12N14 Mass data:129.03606793
C13N14 Mass data:133.049487282
C12N15 Mass data:132.02717261
C13N15 Mass data:136.040591961

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:
Similar Structure:
Comments: