N-[(4-methoxyphenyl)carbamothioyl]thiophene-2-carboxamide

C13H12N2O2S2 — CID 748334

IUPACN-[(4-methoxyphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cccs2)cc1
InChIInChI=1S/C13H12N2O2S2/c1-17-10-6-4-9(5-7-10)14-13(18)15-12(16)11-3-2-8-19-11/h2-8H,1H3,(H2,14,15,16,18)
InChIKeyMLZLOSUSXVJALO-UHFFFAOYSA-N
MW292.39 g/mol
LogP2.88
Rot. Bonds3

About N-[(4-methoxyphenyl)carbamothioyl]thiophene-2-carboxamide

N-[(4-methoxyphenyl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 748334) has the molecular formula C13H12N2O2S2 and a molecular weight of 292.39 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)carbamothioyl]thiophene-2-carboxamide
PubChem CID748334
Molecular FormulaC13H12N2O2S2
Molecular Weight292.39 g/mol
Exact Mass292.03
IUPAC NameN-[(4-methoxyphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cccs2)cc1
InChIInChI=1S/C13H12N2O2S2/c1-17-10-6-4-9(5-7-10)14-13(18)15-12(16)11-3-2-8-19-11/h2-8H,1H3,(H2,14,15,16,18)
InChIKeyMLZLOSUSXVJALO-UHFFFAOYSA-N
XLogP2.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)carbamothioyl]thiophene-2-carboxamide (CID 748334) is N-[(4-methoxyphenyl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)carbamothioyl]thiophene-2-carboxamide is COc1ccc(NC(=S)NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is MLZLOSUSXVJALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S2/c1-17-10-6-4-9(5-7-10)14-13(18)15-12(16)11-3-2-8-19-11/h2-8H,1H3,(H2,14,15,16,18).
What are the key properties of N-[(4-methoxyphenyl)carbamothioyl]thiophene-2-carboxamide?
N-[(4-methoxyphenyl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 292.39 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 748334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).