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

C17H24N2O2S — CID 71864257

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(propan-2-ylsulfanylmethyl)phenyl]urea
SMILESCC(C)SCc1cccc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)c1
InChIInChI=1S/C17H24N2O2S/c1-12(2)22-11-14-4-3-5-15(9-14)18-17(21)19-16-7-6-13(8-16)10-20/h3-7,9,12-13,16,20H,8,10-11H2,1-2H3,(H2,18,19,21)/t13-,16+/m0/s1
InChIKeyVDGCGZZRCFDMPI-XJKSGUPXSA-N
MW320.46 g/mol
LogP3.39
Rot. Bonds6

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

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(propan-2-ylsulfanylmethyl)phenyl]urea (PubChem CID 71864257) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(propan-2-ylsulfanylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(propan-2-ylsulfanylmethyl)phenyl]urea
PubChem CID71864257
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(propan-2-ylsulfanylmethyl)phenyl]urea
SMILESCC(C)SCc1cccc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)c1
InChIInChI=1S/C17H24N2O2S/c1-12(2)22-11-14-4-3-5-15(9-14)18-17(21)19-16-7-6-13(8-16)10-20/h3-7,9,12-13,16,20H,8,10-11H2,1-2H3,(H2,18,19,21)/t13-,16+/m0/s1
InChIKeyVDGCGZZRCFDMPI-XJKSGUPXSA-N
XLogP3.39
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.39
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-[3-(propan-2-yloxymethyl)phenyl]urea
CID 111631339
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 111631446
1-[3-(cyclohexyloxymethyl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111636902
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-naphthalen-2-ylurea
CID 111631436
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]urea
CID 111636999
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(3-methylpyrazol-1-yl)phenyl]urea
CID 75376315
1-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111636887
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea
CID 111631344
1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111637055
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea
CID 111637010
3-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide
CID 111661623
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630600

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(propan-2-ylsulfanylmethyl)phenyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(propan-2-ylsulfanylmethyl)phenyl]urea (CID 71864257) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(propan-2-ylsulfanylmethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(propan-2-ylsulfanylmethyl)phenyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(propan-2-ylsulfanylmethyl)phenyl]urea is CC(C)SCc1cccc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)c1.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(propan-2-ylsulfanylmethyl)phenyl]urea?
The InChIKey is VDGCGZZRCFDMPI-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-12(2)22-11-14-4-3-5-15(9-14)18-17(21)19-16-7-6-13(8-16)10-20/h3-7,9,12-13,16,20H,8,10-11H2,1-2H3,(H2,18,19,21)/t13-,16+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(propan-2-ylsulfanylmethyl)phenyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(propan-2-ylsulfanylmethyl)phenyl]urea has a molecular weight of 320.46 g/mol, XLogP of 3.39, 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-[3-(propan-2-ylsulfanylmethyl)phenyl]urea is sourced from PubChem (CID 71864257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).