N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide

C25H20N2O2S — CID 22775968

IUPACN-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide
SMILESO=C(NC(=S)Nc1cccc2ccccc12)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H20N2O2S/c28-24(20-13-15-21(16-14-20)29-17-18-7-2-1-3-8-18)27-25(30)26-23-12-6-10-19-9-4-5-11-22(19)23/h1-16H,17H2,(H2,26,27,28,30)
InChIKeyTWYFYZKRJRSTAF-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.55
Rot. Bonds5

About N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide

N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide (PubChem CID 22775968) has the molecular formula C25H20N2O2S and a molecular weight of 412.51 g/mol. Its IUPAC name is N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide
PubChem CID22775968
Molecular FormulaC25H20N2O2S
Molecular Weight412.51 g/mol
Exact Mass412.12
IUPAC NameN-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide
SMILESO=C(NC(=S)Nc1cccc2ccccc12)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H20N2O2S/c28-24(20-13-15-21(16-14-20)29-17-18-7-2-1-3-8-18)27-25(30)26-23-12-6-10-19-9-4-5-11-22(19)23/h1-16H,17H2,(H2,26,27,28,30)
InChIKeyTWYFYZKRJRSTAF-UHFFFAOYSA-N
XLogP5.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.55
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-phenylmethoxy-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 3896580
2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3905545
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 22775730
4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 19631523
N-[(3-benzamidophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17113536
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 22777618
4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4947562
4-phenylmethoxy-N-(pyridin-2-ylcarbamothioyl)benzamide
CID 17099472
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889
N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17115038

Frequently Asked Questions

What is the IUPAC name of N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide?
The IUPAC name of N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide (CID 22775968) is N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide.
What is the SMILES notation for N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide?
The canonical SMILES for N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide is O=C(NC(=S)Nc1cccc2ccccc12)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide?
The InChIKey is TWYFYZKRJRSTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2S/c28-24(20-13-15-21(16-14-20)29-17-18-7-2-1-3-8-18)27-25(30)26-23-12-6-10-19-9-4-5-11-22(19)23/h1-16H,17H2,(H2,26,27,28,30).
What are the key properties of N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide?
N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide has a molecular weight of 412.51 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide is sourced from PubChem (CID 22775968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).