N-[(1S)-1-cyano-2,2-dimethylpropyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide

C10H14N4OS3 — CID 97039081

IUPACN-[(1S)-1-cyano-2,2-dimethylpropyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCC(C)(C)[C@@H](C#N)NC(=O)CSc1n[nH]c(=S)s1
InChIInChI=1S/C10H14N4OS3/c1-10(2,3)6(4-11)12-7(15)5-17-9-14-13-8(16)18-9/h6H,5H2,1-3H3,(H,12,15)(H,13,16)/t6-/m1/s1
InChIKeyCQNNDASTXCRTFX-ZCFIWIBFSA-N
MW302.45 g/mol
LogP2.35
Rot. Bonds4

About N-[(1S)-1-cyano-2,2-dimethylpropyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide

N-[(1S)-1-cyano-2,2-dimethylpropyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide (PubChem CID 97039081) has the molecular formula C10H14N4OS3 and a molecular weight of 302.45 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2,2-dimethylpropyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2,2-dimethylpropyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
PubChem CID97039081
Molecular FormulaC10H14N4OS3
Molecular Weight302.45 g/mol
Exact Mass302.03
IUPAC NameN-[(1S)-1-cyano-2,2-dimethylpropyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCC(C)(C)[C@@H](C#N)NC(=O)CSc1n[nH]c(=S)s1
InChIInChI=1S/C10H14N4OS3/c1-10(2,3)6(4-11)12-7(15)5-17-9-14-13-8(16)18-9/h6H,5H2,1-3H3,(H,12,15)(H,13,16)/t6-/m1/s1
InChIKeyCQNNDASTXCRTFX-ZCFIWIBFSA-N
XLogP2.35
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(2-methylphenyl)propan-2-yl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 124608802
N-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 99697064
2-fluoroethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate
CID 118215254
[4,4-dimethyl-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]pentan-3-yl]carbamic acid
CID 18941993
butan-2-ylbenzene;2,2-dimethylbutanoic acid;5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 159156031
5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 166046358
5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 21357250
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 137199510
5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 71361512
2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid
CID 173407760
N-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 99589839
ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate
CID 2802191

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2,2-dimethylpropyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-cyano-2,2-dimethylpropyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide (CID 97039081) is N-[(1S)-1-cyano-2,2-dimethylpropyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-cyano-2,2-dimethylpropyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-cyano-2,2-dimethylpropyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide is CC(C)(C)[C@@H](C#N)NC(=O)CSc1n[nH]c(=S)s1.
What is the InChIKey of N-[(1S)-1-cyano-2,2-dimethylpropyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
The InChIKey is CQNNDASTXCRTFX-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H14N4OS3/c1-10(2,3)6(4-11)12-7(15)5-17-9-14-13-8(16)18-9/h6H,5H2,1-3H3,(H,12,15)(H,13,16)/t6-/m1/s1.
What are the key properties of N-[(1S)-1-cyano-2,2-dimethylpropyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
N-[(1S)-1-cyano-2,2-dimethylpropyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide has a molecular weight of 302.45 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2,2-dimethylpropyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 97039081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).