4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide

C9H9N3OS3 — CID 121029454

IUPAC4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
SMILESCSc1nnc(NC(=O)c2cc(C)cs2)s1
InChIInChI=1S/C9H9N3OS3/c1-5-3-6(15-4-5)7(13)10-8-11-12-9(14-2)16-8/h3-4H,1-2H3,(H,10,11,13)
InChIKeySKDRZTSWDAWBCO-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.88
Rot. Bonds3

About 4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide

4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide (PubChem CID 121029454) has the molecular formula C9H9N3OS3 and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
PubChem CID121029454
Molecular FormulaC9H9N3OS3
Molecular Weight271.39 g/mol
Exact Mass270.99
IUPAC Name4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
SMILESCSc1nnc(NC(=O)c2cc(C)cs2)s1
InChIInChI=1S/C9H9N3OS3/c1-5-3-6(15-4-5)7(13)10-8-11-12-9(14-2)16-8/h3-4H,1-2H3,(H,10,11,13)
InChIKeySKDRZTSWDAWBCO-UHFFFAOYSA-N
XLogP2.88
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide
CID 121029575
N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide
CID 121029479
4-methyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 121029532
2-chloro-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 836558
4-fluoro-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4639958
1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587571
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide
CID 7092391
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
CID 836941
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 176585430
2-[(4-methylthiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
CID 166127667
1-(2-chloroethyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 71364568
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-thiophen-3-yl-1,2-oxazole-5-carboxamide
CID 171781557

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of 4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide (CID 121029454) is 4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide is CSc1nnc(NC(=O)c2cc(C)cs2)s1.
What is the InChIKey of 4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is SKDRZTSWDAWBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS3/c1-5-3-6(15-4-5)7(13)10-8-11-12-9(14-2)16-8/h3-4H,1-2H3,(H,10,11,13).
What are the key properties of 4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?
4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 271.39 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 121029454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).