N-[(4-cyanophenyl)carbamothioyl]cyclopropanecarboxamide

C12H11N3OS — CID 2373845

IUPACN-[(4-cyanophenyl)carbamothioyl]cyclopropanecarboxamide
SMILESN#Cc1ccc(NC(=S)NC(=O)C2CC2)cc1
InChIInChI=1S/C12H11N3OS/c13-7-8-1-5-10(6-2-8)14-12(17)15-11(16)9-3-4-9/h1-2,5-6,9H,3-4H2,(H2,14,15,16,17)
InChIKeyIOLBZJVSNCDRMI-UHFFFAOYSA-N
MW245.31 g/mol
LogP1.78
Rot. Bonds2

About N-[(4-cyanophenyl)carbamothioyl]cyclopropanecarboxamide

N-[(4-cyanophenyl)carbamothioyl]cyclopropanecarboxamide (PubChem CID 2373845) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is N-[(4-cyanophenyl)carbamothioyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)carbamothioyl]cyclopropanecarboxamide
PubChem CID2373845
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC NameN-[(4-cyanophenyl)carbamothioyl]cyclopropanecarboxamide
SMILESN#Cc1ccc(NC(=S)NC(=O)C2CC2)cc1
InChIInChI=1S/C12H11N3OS/c13-7-8-1-5-10(6-2-8)14-12(17)15-11(16)9-3-4-9/h1-2,5-6,9H,3-4H2,(H2,14,15,16,17)
InChIKeyIOLBZJVSNCDRMI-UHFFFAOYSA-N
XLogP1.78
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 51.78
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-cyanophenyl)carbamothioyl]cyclopropanecarboxamide?
The IUPAC name of N-[(4-cyanophenyl)carbamothioyl]cyclopropanecarboxamide (CID 2373845) is N-[(4-cyanophenyl)carbamothioyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)carbamothioyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(4-cyanophenyl)carbamothioyl]cyclopropanecarboxamide is N#Cc1ccc(NC(=S)NC(=O)C2CC2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)carbamothioyl]cyclopropanecarboxamide?
The InChIKey is IOLBZJVSNCDRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c13-7-8-1-5-10(6-2-8)14-12(17)15-11(16)9-3-4-9/h1-2,5-6,9H,3-4H2,(H2,14,15,16,17).
What are the key properties of N-[(4-cyanophenyl)carbamothioyl]cyclopropanecarboxamide?
N-[(4-cyanophenyl)carbamothioyl]cyclopropanecarboxamide has a molecular weight of 245.31 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)carbamothioyl]cyclopropanecarboxamide is sourced from PubChem (CID 2373845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).