N-[(4-cyanophenyl)carbamothioyl]cyclohexanecarboxamide

C15H17N3OS — CID 2362357

IUPACN-[(4-cyanophenyl)carbamothioyl]cyclohexanecarboxamide
SMILESN#Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C15H17N3OS/c16-10-11-6-8-13(9-7-11)17-15(20)18-14(19)12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H2,17,18,19,20)
InChIKeyYRROOJIOMGTONR-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.95
Rot. Bonds2

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

N-[(4-cyanophenyl)carbamothioyl]cyclohexanecarboxamide (PubChem CID 2362357) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is N-[(4-cyanophenyl)carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)carbamothioyl]cyclohexanecarboxamide
PubChem CID2362357
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC NameN-[(4-cyanophenyl)carbamothioyl]cyclohexanecarboxamide
SMILESN#Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C15H17N3OS/c16-10-11-6-8-13(9-7-11)17-15(20)18-14(19)12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H2,17,18,19,20)
InChIKeyYRROOJIOMGTONR-UHFFFAOYSA-N
XLogP2.95
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.95
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]cyclohexanecarboxamide?
The IUPAC name of N-[(4-cyanophenyl)carbamothioyl]cyclohexanecarboxamide (CID 2362357) is N-[(4-cyanophenyl)carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(4-cyanophenyl)carbamothioyl]cyclohexanecarboxamide is N#Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)carbamothioyl]cyclohexanecarboxamide?
The InChIKey is YRROOJIOMGTONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c16-10-11-6-8-13(9-7-11)17-15(20)18-14(19)12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H2,17,18,19,20).
What are the key properties of N-[(4-cyanophenyl)carbamothioyl]cyclohexanecarboxamide?
N-[(4-cyanophenyl)carbamothioyl]cyclohexanecarboxamide has a molecular weight of 287.39 g/mol, XLogP of 2.95, 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]cyclohexanecarboxamide is sourced from PubChem (CID 2362357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).