4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide

C13H13N3O2S3 — CID 4311136

IUPAC4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide
SMILESCc1sc(NC(=S)NC(=O)c2cccs2)c(C(N)=O)c1C
InChIInChI=1S/C13H13N3O2S3/c1-6-7(2)21-12(9(6)10(14)17)16-13(19)15-11(18)8-4-3-5-20-8/h3-5H,1-2H3,(H2,14,17)(H2,15,16,18,19)
InChIKeyYMLYAQAXDFZSAA-UHFFFAOYSA-N
MW339.47 g/mol
LogP2.65
Rot. Bonds3

About 4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide

4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide (PubChem CID 4311136) has the molecular formula C13H13N3O2S3 and a molecular weight of 339.47 g/mol. Its IUPAC name is 4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide
PubChem CID4311136
Molecular FormulaC13H13N3O2S3
Molecular Weight339.47 g/mol
Exact Mass339.02
IUPAC Name4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide
SMILESCc1sc(NC(=S)NC(=O)c2cccs2)c(C(N)=O)c1C
InChIInChI=1S/C13H13N3O2S3/c1-6-7(2)21-12(9(6)10(14)17)16-13(19)15-11(18)8-4-3-5-20-8/h3-5H,1-2H3,(H2,14,17)(H2,15,16,18,19)
InChIKeyYMLYAQAXDFZSAA-UHFFFAOYSA-N
XLogP2.65
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4950387
2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 17355957
4-ethyl-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxamide
CID 725819
4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4629422
2-[(4-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4936611
4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
CID 4955273
N-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 739014
2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 681202
4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
CID 17140589
2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4957072
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 17195694
1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide
CID 4144857

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide?
The IUPAC name of 4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide (CID 4311136) is 4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide.
What is the SMILES notation for 4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide?
The canonical SMILES for 4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide is Cc1sc(NC(=S)NC(=O)c2cccs2)c(C(N)=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide?
The InChIKey is YMLYAQAXDFZSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S3/c1-6-7(2)21-12(9(6)10(14)17)16-13(19)15-11(18)8-4-3-5-20-8/h3-5H,1-2H3,(H2,14,17)(H2,15,16,18,19).
What are the key properties of 4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide?
4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide has a molecular weight of 339.47 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide is sourced from PubChem (CID 4311136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).