4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide

C27H22N2O2S — CID 4947562

IUPAC4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(OCc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H22N2O2S/c30-26(23-13-11-22(12-14-23)21-9-5-2-6-10-21)29-27(32)28-24-15-17-25(18-16-24)31-19-20-7-3-1-4-8-20/h1-18H,19H2,(H2,28,29,30,32)
InChIKeyZDAOKNPLWIILPE-UHFFFAOYSA-N
MW438.55 g/mol
LogP6.06
Rot. Bonds6

About 4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide

4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide (PubChem CID 4947562) has the molecular formula C27H22N2O2S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
PubChem CID4947562
Molecular FormulaC27H22N2O2S
Molecular Weight438.55 g/mol
Exact Mass438.14
IUPAC Name4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(OCc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H22N2O2S/c30-26(23-13-11-22(12-14-23)21-9-5-2-6-10-21)29-27(32)28-24-15-17-25(18-16-24)31-19-20-7-3-1-4-8-20/h1-18H,19H2,(H2,28,29,30,32)
InChIKeyZDAOKNPLWIILPE-UHFFFAOYSA-N
XLogP6.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 56.06
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

4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 19631523
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 22779945
N-[(3-benzamidophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17113536
N-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 1297746
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
4-phenylmethoxy-N-(pyridin-2-ylcarbamothioyl)benzamide
CID 17099472
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103
N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide
CID 22775968

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide (CID 4947562) is 4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(OCc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide?
The InChIKey is ZDAOKNPLWIILPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2S/c30-26(23-13-11-22(12-14-23)21-9-5-2-6-10-21)29-27(32)28-24-15-17-25(18-16-24)31-19-20-7-3-1-4-8-20/h1-18H,19H2,(H2,28,29,30,32).
What are the key properties of 4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide?
4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide has a molecular weight of 438.55 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4947562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).