[2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid

C16H16N2O2S — CID 155166285

IUPAC[2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid
SMILESO=C(S)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C16H16N2O2S/c19-15(17-11-10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)18-16(20)21/h1-9H,10-11H2,(H,17,19)(H2,18,20,21)
InChIKeyWKGFBSPUEPGOHY-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.12
Rot. Bonds5

About [2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid

[2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid (PubChem CID 155166285) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is [2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid.

Molecular Properties

Compound Name[2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid
PubChem CID155166285
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name[2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid
SMILESO=C(S)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C16H16N2O2S/c19-15(17-11-10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)18-16(20)21/h1-9H,10-11H2,(H,17,19)(H2,18,20,21)
InChIKeyWKGFBSPUEPGOHY-UHFFFAOYSA-N
XLogP3.12
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(2-phenylacetyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 33252278
1-N,4-N-bis[2-(2-phenylethylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 4930342
4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid
CID 4929672
N-benzyl-2-(2-phenylethylcarbamothioylamino)benzamide
CID 4848241
N-[2-(2-phenylethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 2992339
N-[2-(2-phenylethylcarbamoyl)phenyl]furan-3-carboxamide
CID 18102051
methyl 4-[[2-(2-phenylethylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178238
2-[[2-(2-chlorophenyl)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 29456122
2-phenylethylcarbamothioic S-acid
CID 11116669
N-(2-phenylethyl)-2-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzamide
CID 31493274
2-[(2-naphthalen-2-ylacetyl)amino]-N-(2-phenylethyl)benzamide
CID 38112777
2-[(4-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
CID 2193182

Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid?
The IUPAC name of [2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid (CID 155166285) is [2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid.
What is the SMILES notation for [2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid?
The canonical SMILES for [2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid is O=C(S)Nc1ccccc1C(=O)NCCc1ccccc1.
What is the InChIKey of [2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid?
The InChIKey is WKGFBSPUEPGOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c19-15(17-11-10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)18-16(20)21/h1-9H,10-11H2,(H,17,19)(H2,18,20,21).
What are the key properties of [2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid?
[2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid has a molecular weight of 300.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid is sourced from PubChem (CID 155166285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).