N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide

C23H23N3OS — CID 17023803

IUPACN-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide
SMILESO=C(NCc1ccccc1)c1cccc(NC(=S)NCCc2ccccc2)c1
InChIInChI=1S/C23H23N3OS/c27-22(25-17-19-10-5-2-6-11-19)20-12-7-13-21(16-20)26-23(28)24-15-14-18-8-3-1-4-9-18/h1-13,16H,14-15,17H2,(H,25,27)(H2,24,26,28)
InChIKeyOMKNTILZYMVRKH-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.15
Rot. Bonds7

About N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide

N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide (PubChem CID 17023803) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide
PubChem CID17023803
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC NameN-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide
SMILESO=C(NCc1ccccc1)c1cccc(NC(=S)NCCc2ccccc2)c1
InChIInChI=1S/C23H23N3OS/c27-22(25-17-19-10-5-2-6-11-19)20-12-7-13-21(16-20)26-23(28)24-15-14-18-8-3-1-4-9-18/h1-13,16H,14-15,17H2,(H,25,27)(H2,24,26,28)
InChIKeyOMKNTILZYMVRKH-UHFFFAOYSA-N
XLogP4.15
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N-benzyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109054092
1-(3-acetylphenyl)-3-benzylthiourea
CID 839523
N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide
CID 17262330
N-benzyl-3-(furan-2-ylmethylcarbamothioylamino)benzamide
CID 2211304
N-benzyl-3-(pentanoylcarbamothioylamino)benzamide
CID 28639041
3-N-(3-acetylphenyl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055307
N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 28639103
N-benzyl-3-[(4-phenylbenzoyl)amino]benzamide
CID 28638755
N,N'-bis[3-(benzylcarbamoyl)phenyl]nonanediamide
CID 43887216
N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
CID 54786576
N-benzyl-2-(2-phenylethylcarbamothioylamino)benzamide
CID 4848241
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28639081

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide?
The IUPAC name of N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide (CID 17023803) is N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide.
What is the SMILES notation for N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide?
The canonical SMILES for N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide is O=C(NCc1ccccc1)c1cccc(NC(=S)NCCc2ccccc2)c1.
What is the InChIKey of N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide?
The InChIKey is OMKNTILZYMVRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c27-22(25-17-19-10-5-2-6-11-19)20-12-7-13-21(16-20)26-23(28)24-15-14-18-8-3-1-4-9-18/h1-13,16H,14-15,17H2,(H,25,27)(H2,24,26,28).
What are the key properties of N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide?
N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide has a molecular weight of 389.52 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide is sourced from PubChem (CID 17023803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).