N-[(4-phenoxyphenyl)carbamothioyl]cyclohexanecarboxamide

C20H22N2O2S — CID 1015001

IUPACN-[(4-phenoxyphenyl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(Oc2ccccc2)cc1)C1CCCCC1
InChIInChI=1S/C20H22N2O2S/c23-19(15-7-3-1-4-8-15)22-20(25)21-16-11-13-18(14-12-16)24-17-9-5-2-6-10-17/h2,5-6,9-15H,1,3-4,7-8H2,(H2,21,22,23,25)
InChIKeyYCMCTSXZONMMHB-UHFFFAOYSA-N
MW354.47 g/mol
LogP4.87
Rot. Bonds4

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

N-[(4-phenoxyphenyl)carbamothioyl]cyclohexanecarboxamide (PubChem CID 1015001) has the molecular formula C20H22N2O2S and a molecular weight of 354.47 g/mol. Its IUPAC name is N-[(4-phenoxyphenyl)carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(4-phenoxyphenyl)carbamothioyl]cyclohexanecarboxamide
PubChem CID1015001
Molecular FormulaC20H22N2O2S
Molecular Weight354.47 g/mol
Exact Mass354.14
IUPAC NameN-[(4-phenoxyphenyl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(Oc2ccccc2)cc1)C1CCCCC1
InChIInChI=1S/C20H22N2O2S/c23-19(15-7-3-1-4-8-15)22-20(25)21-16-11-13-18(14-12-16)24-17-9-5-2-6-10-17/h2,5-6,9-15H,1,3-4,7-8H2,(H2,21,22,23,25)
InChIKeyYCMCTSXZONMMHB-UHFFFAOYSA-N
XLogP4.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.87
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-phenoxyphenyl)carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[(4-phenoxyphenyl)carbamothioyl]cyclohexanecarboxamide (CID 1015001) is N-[(4-phenoxyphenyl)carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(4-phenoxyphenyl)carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(4-phenoxyphenyl)carbamothioyl]cyclohexanecarboxamide is O=C(NC(=S)Nc1ccc(Oc2ccccc2)cc1)C1CCCCC1.
What is the InChIKey of N-[(4-phenoxyphenyl)carbamothioyl]cyclohexanecarboxamide?
The InChIKey is YCMCTSXZONMMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c23-19(15-7-3-1-4-8-15)22-20(25)21-16-11-13-18(14-12-16)24-17-9-5-2-6-10-17/h2,5-6,9-15H,1,3-4,7-8H2,(H2,21,22,23,25).
What are the key properties of N-[(4-phenoxyphenyl)carbamothioyl]cyclohexanecarboxamide?
N-[(4-phenoxyphenyl)carbamothioyl]cyclohexanecarboxamide has a molecular weight of 354.47 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenoxyphenyl)carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 1015001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).