N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide

C21H24N2O2S — CID 17086173

IUPACN-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)C1CCCCC1
InChIInChI=1S/C21H24N2O2S/c24-20(17-10-5-2-6-11-17)23-21(26)22-18-12-7-13-19(14-18)25-15-16-8-3-1-4-9-16/h1,3-4,7-9,12-14,17H,2,5-6,10-11,15H2,(H2,22,23,24,26)
InChIKeyCOWNNHFLRGHXES-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.66
Rot. Bonds5

About N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide

N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide (PubChem CID 17086173) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide
PubChem CID17086173
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC NameN-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)C1CCCCC1
InChIInChI=1S/C21H24N2O2S/c24-20(17-10-5-2-6-11-17)23-21(26)22-18-12-7-13-19(14-18)25-15-16-8-3-1-4-9-16/h1,3-4,7-9,12-14,17H,2,5-6,10-11,15H2,(H2,22,23,24,26)
InChIKeyCOWNNHFLRGHXES-UHFFFAOYSA-N
XLogP4.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylpiperidin-1-yl)-N-[(3-phenylmethoxyphenyl)carbamothioyl]acetamide
CID 59786839
N-[[3-[(3-methoxyphenyl)methoxy]phenyl]carbamothioyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 10388884
2,2-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 17086198
N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
CID 17122582
2-amino-2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 87958494
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
N-[(3-phenylmethoxyphenyl)carbamothioyl]thiadiazole-4-carboxamide
CID 25173086
3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide
CID 17123697
N-[(3-phenylmethoxyphenyl)methylideneamino]cyclohexanecarboxamide
CID 922326
4-(cyclohexanecarbonylamino)-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4509998
N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17187694

Frequently Asked Questions

What is the IUPAC name of N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide (CID 17086173) is N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide is O=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)C1CCCCC1.
What is the InChIKey of N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide?
The InChIKey is COWNNHFLRGHXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c24-20(17-10-5-2-6-11-17)23-21(26)22-18-12-7-13-19(14-18)25-15-16-8-3-1-4-9-16/h1,3-4,7-9,12-14,17H,2,5-6,10-11,15H2,(H2,22,23,24,26).
What are the key properties of N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide?
N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide has a molecular weight of 368.50 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 17086173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).