N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide

C25H20N2O2S — CID 22775965

IUPACN-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide
SMILESO=C(NC(=S)Nc1ccc2ccccc2c1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C25H20N2O2S/c28-24(21-11-6-12-23(16-21)29-17-18-7-2-1-3-8-18)27-25(30)26-22-14-13-19-9-4-5-10-20(19)15-22/h1-16H,17H2,(H2,26,27,28,30)
InChIKeyNLJPEKXGFQTDRE-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.55
Rot. Bonds5

About N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide

N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide (PubChem CID 22775965) has the molecular formula C25H20N2O2S and a molecular weight of 412.51 g/mol. Its IUPAC name is N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide
PubChem CID22775965
Molecular FormulaC25H20N2O2S
Molecular Weight412.51 g/mol
Exact Mass412.12
IUPAC NameN-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide
SMILESO=C(NC(=S)Nc1ccc2ccccc2c1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C25H20N2O2S/c28-24(21-11-6-12-23(16-21)29-17-18-7-2-1-3-8-18)27-25(30)26-22-14-13-19-9-4-5-10-20(19)15-22/h1-16H,17H2,(H2,26,27,28,30)
InChIKeyNLJPEKXGFQTDRE-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

methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17316029
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 1258743
3-phenylmethoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779899
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17314567
N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17314524
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
N-[(3-benzamidophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17113536
N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113608
N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955179

Frequently Asked Questions

What is the IUPAC name of N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide?
The IUPAC name of N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide (CID 22775965) is N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide.
What is the SMILES notation for N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide?
The canonical SMILES for N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide is O=C(NC(=S)Nc1ccc2ccccc2c1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide?
The InChIKey is NLJPEKXGFQTDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2S/c28-24(21-11-6-12-23(16-21)29-17-18-7-2-1-3-8-18)27-25(30)26-22-14-13-19-9-4-5-10-20(19)15-22/h1-16H,17H2,(H2,26,27,28,30).
What are the key properties of N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide?
N-(naphthalen-2-ylcarbamothioyl)-3-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-2-ylcarbamothioyl)-3-phenylmethoxybenzamide is sourced from PubChem (CID 22775965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).