1-(3-chlorophenyl)sulfanyl-3-(1-oxo-3-phenylpropan-2-yl)urea

C16H15ClN2O2S — CID 144836086

IUPAC1-(3-chlorophenyl)sulfanyl-3-(1-oxo-3-phenylpropan-2-yl)urea
SMILESO=CC(Cc1ccccc1)NC(=O)NSc1cccc(Cl)c1
InChIInChI=1S/C16H15ClN2O2S/c17-13-7-4-8-15(10-13)22-19-16(21)18-14(11-20)9-12-5-2-1-3-6-12/h1-8,10-11,14H,9H2,(H2,18,19,21)
InChIKeyBANNFYGAHMJOEY-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.46
Rot. Bonds6

About 1-(3-chlorophenyl)sulfanyl-3-(1-oxo-3-phenylpropan-2-yl)urea

1-(3-chlorophenyl)sulfanyl-3-(1-oxo-3-phenylpropan-2-yl)urea (PubChem CID 144836086) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanyl-3-(1-oxo-3-phenylpropan-2-yl)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanyl-3-(1-oxo-3-phenylpropan-2-yl)urea
PubChem CID144836086
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name1-(3-chlorophenyl)sulfanyl-3-(1-oxo-3-phenylpropan-2-yl)urea
SMILESO=CC(Cc1ccccc1)NC(=O)NSc1cccc(Cl)c1
InChIInChI=1S/C16H15ClN2O2S/c17-13-7-4-8-15(10-13)22-19-16(21)18-14(11-20)9-12-5-2-1-3-6-12/h1-8,10-11,14H,9H2,(H2,18,19,21)
InChIKeyBANNFYGAHMJOEY-UHFFFAOYSA-N
XLogP3.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea
CID 145175412
[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamic acid
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5-chloro-2-methoxy-N-(1-oxo-3-phenylpropan-2-yl)benzamide
CID 153385786
2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid
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sodium;hydride;2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid
CID 174522392
5-chloro-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1H-indole-2-carboxamide
CID 162409385
2-amino-N-(1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide;copper
CID 173080162
N-(1-oxo-3-phenylpropan-2-yl)cyclopropanecarboxamide
CID 142081270
4-benzoyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 20666681
(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid
CID 100534047
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid
CID 18607776
4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-(1-oxo-3-phenylpropan-2-yl)urea?
The IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-(1-oxo-3-phenylpropan-2-yl)urea (CID 144836086) is 1-(3-chlorophenyl)sulfanyl-3-(1-oxo-3-phenylpropan-2-yl)urea.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanyl-3-(1-oxo-3-phenylpropan-2-yl)urea?
The canonical SMILES for 1-(3-chlorophenyl)sulfanyl-3-(1-oxo-3-phenylpropan-2-yl)urea is O=CC(Cc1ccccc1)NC(=O)NSc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfanyl-3-(1-oxo-3-phenylpropan-2-yl)urea?
The InChIKey is BANNFYGAHMJOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c17-13-7-4-8-15(10-13)22-19-16(21)18-14(11-20)9-12-5-2-1-3-6-12/h1-8,10-11,14H,9H2,(H2,18,19,21).
What are the key properties of 1-(3-chlorophenyl)sulfanyl-3-(1-oxo-3-phenylpropan-2-yl)urea?
1-(3-chlorophenyl)sulfanyl-3-(1-oxo-3-phenylpropan-2-yl)urea has a molecular weight of 334.83 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfanyl-3-(1-oxo-3-phenylpropan-2-yl)urea is sourced from PubChem (CID 144836086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).