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

C12H9ClN2OS2 — CID 739003

IUPACN-[(4-chlorophenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C12H9ClN2OS2/c13-8-3-5-9(6-4-8)14-12(17)15-11(16)10-2-1-7-18-10/h1-7H,(H2,14,15,16,17)
InChIKeyCWBOMJABCYVOMK-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.53
Rot. Bonds2

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

N-[(4-chlorophenyl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 739003) has the molecular formula C12H9ClN2OS2 and a molecular weight of 296.80 g/mol. Its IUPAC name is N-[(4-chlorophenyl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)carbamothioyl]thiophene-2-carboxamide
PubChem CID739003
Molecular FormulaC12H9ClN2OS2
Molecular Weight296.80 g/mol
Exact Mass295.98
IUPAC NameN-[(4-chlorophenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C12H9ClN2OS2/c13-8-3-5-9(6-4-8)14-12(17)15-11(16)10-2-1-7-18-10/h1-7H,(H2,14,15,16,17)
InChIKeyCWBOMJABCYVOMK-UHFFFAOYSA-N
XLogP3.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chlorophenyl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)carbamothioyl]thiophene-2-carboxamide (CID 739003) is N-[(4-chlorophenyl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1ccc(Cl)cc1)c1cccs1.
What is the InChIKey of N-[(4-chlorophenyl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is CWBOMJABCYVOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2OS2/c13-8-3-5-9(6-4-8)14-12(17)15-11(16)10-2-1-7-18-10/h1-7H,(H2,14,15,16,17).
What are the key properties of N-[(4-chlorophenyl)carbamothioyl]thiophene-2-carboxamide?
N-[(4-chlorophenyl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 296.80 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 739003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).