1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-phenyl-1-thiophen-2-ylethyl)urea

C19H22N2O2S — CID 111631065

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-phenyl-1-thiophen-2-ylethyl)urea
SMILESO=C(NC(Cc1ccccc1)c1cccs1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C19H22N2O2S/c22-13-15-8-9-16(11-15)20-19(23)21-17(18-7-4-10-24-18)12-14-5-2-1-3-6-14/h1-10,15-17,22H,11-13H2,(H2,20,21,23)/t15-,16+,17?/m0/s1
InChIKeyDHKOGJCQEKAQSN-RTKIROINSA-N
MW342.46 g/mol
LogP3.27
Rot. Bonds6

About 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-phenyl-1-thiophen-2-ylethyl)urea

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-phenyl-1-thiophen-2-ylethyl)urea (PubChem CID 111631065) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-phenyl-1-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-phenyl-1-thiophen-2-ylethyl)urea
PubChem CID111631065
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-phenyl-1-thiophen-2-ylethyl)urea
SMILESO=C(NC(Cc1ccccc1)c1cccs1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C19H22N2O2S/c22-13-15-8-9-16(11-15)20-19(23)21-17(18-7-4-10-24-18)12-14-5-2-1-3-6-14/h1-10,15-17,22H,11-13H2,(H2,20,21,23)/t15-,16+,17?/m0/s1
InChIKeyDHKOGJCQEKAQSN-RTKIROINSA-N
XLogP3.27
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2S)-1-thiophen-2-ylpropan-2-yl]urea
CID 124508146
1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630645
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]urea
CID 111631122
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(2-methylphenyl)ethyl]urea
CID 111630257
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 125137281
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 110019212
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1-pyridin-4-ylethyl)urea
CID 111630344
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630565
N-(2-phenyl-1-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
CID 119794217
(2R)-N-[(1S)-2-phenyl-1-thiophen-2-ylethyl]oxolane-2-carboxamide
CID 95629116
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-methyl-1,3-thiazol-2-yl)propyl]urea
CID 111630943
4-amino-N-(2-phenyl-1-thiophen-2-ylethyl)pentanamide
CID 120563010

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-phenyl-1-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-phenyl-1-thiophen-2-ylethyl)urea (CID 111631065) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-phenyl-1-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-phenyl-1-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-phenyl-1-thiophen-2-ylethyl)urea is O=C(NC(Cc1ccccc1)c1cccs1)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-phenyl-1-thiophen-2-ylethyl)urea?
The InChIKey is DHKOGJCQEKAQSN-RTKIROINSA-N. The full InChI is InChI=1S/C19H22N2O2S/c22-13-15-8-9-16(11-15)20-19(23)21-17(18-7-4-10-24-18)12-14-5-2-1-3-6-14/h1-10,15-17,22H,11-13H2,(H2,20,21,23)/t15-,16+,17?/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-phenyl-1-thiophen-2-ylethyl)urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-phenyl-1-thiophen-2-ylethyl)urea has a molecular weight of 342.46 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-phenyl-1-thiophen-2-ylethyl)urea is sourced from PubChem (CID 111631065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).