N-[(3-fluoro-4-methylphenyl)carbamothioyl]thiophene-2-carboxamide

C13H11FN2OS2 — CID 2344016

IUPACN-[(3-fluoro-4-methylphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=S)NC(=O)c2cccs2)cc1F
InChIInChI=1S/C13H11FN2OS2/c1-8-4-5-9(7-10(8)14)15-13(18)16-12(17)11-3-2-6-19-11/h2-7H,1H3,(H2,15,16,17,18)
InChIKeyPVXLOHILHCWTPH-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.32
Rot. Bonds2

About N-[(3-fluoro-4-methylphenyl)carbamothioyl]thiophene-2-carboxamide

N-[(3-fluoro-4-methylphenyl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 2344016) has the molecular formula C13H11FN2OS2 and a molecular weight of 294.38 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)carbamothioyl]thiophene-2-carboxamide
PubChem CID2344016
Molecular FormulaC13H11FN2OS2
Molecular Weight294.38 g/mol
Exact Mass294.03
IUPAC NameN-[(3-fluoro-4-methylphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=S)NC(=O)c2cccs2)cc1F
InChIInChI=1S/C13H11FN2OS2/c1-8-4-5-9(7-10(8)14)15-13(18)16-12(17)11-3-2-6-19-11/h2-7H,1H3,(H2,15,16,17,18)
InChIKeyPVXLOHILHCWTPH-UHFFFAOYSA-N
XLogP3.32
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.32
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-[(3-fluoro-4-methylphenyl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)carbamothioyl]thiophene-2-carboxamide (CID 2344016) is N-[(3-fluoro-4-methylphenyl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)carbamothioyl]thiophene-2-carboxamide is Cc1ccc(NC(=S)NC(=O)c2cccs2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is PVXLOHILHCWTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2OS2/c1-8-4-5-9(7-10(8)14)15-13(18)16-12(17)11-3-2-6-19-11/h2-7H,1H3,(H2,15,16,17,18).
What are the key properties of N-[(3-fluoro-4-methylphenyl)carbamothioyl]thiophene-2-carboxamide?
N-[(3-fluoro-4-methylphenyl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylphenyl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 2344016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).