1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea

C17H26N2O2S — CID 99850435

IUPAC1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea
SMILESCS[C@@H]1CC[C@@H](NC(=O)N(C)[C@@H](C)Cc2ccc(O)cc2)C1
InChIInChI=1S/C17H26N2O2S/c1-12(10-13-4-7-15(20)8-5-13)19(2)17(21)18-14-6-9-16(11-14)22-3/h4-5,7-8,12,14,16,20H,6,9-11H2,1-3H3,(H,18,21)/t12-,14+,16+/m0/s1
InChIKeyVISPBCRVSAADKV-JGGQBBKZSA-N
MW322.47 g/mol
LogP3.25
Rot. Bonds5

About 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea

1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea (PubChem CID 99850435) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea
PubChem CID99850435
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea
SMILESCS[C@@H]1CC[C@@H](NC(=O)N(C)[C@@H](C)Cc2ccc(O)cc2)C1
InChIInChI=1S/C17H26N2O2S/c1-12(10-13-4-7-15(20)8-5-13)19(2)17(21)18-14-6-9-16(11-14)22-3/h4-5,7-8,12,14,16,20H,6,9-11H2,1-3H3,(H,18,21)/t12-,14+,16+/m0/s1
InChIKeyVISPBCRVSAADKV-JGGQBBKZSA-N
XLogP3.25
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea with MolForge

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Related Compounds

N-((2S)-2-(Dimethylamino)-3-(4-hydroxyphenyl)propyl)-N'-((1S)-1-methyl-2-(3-thienyl)ethyl)urea
CID 121596705
1-[2-(Dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 124186835
1-[2-(Dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 124186863
1-[2-(Dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 124186865
3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-1-(2-phenylethyl)urea
CID 124186140
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-3-(2-phenylethyl)urea
CID 124186146
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-phenylpropan-2-yl]urea
CID 124186147
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylbutan-2-yl]urea
CID 124186389
1-[2-(Dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)urea
CID 124186393
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 124186394
1-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 124186395
1-[2-(Dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-1-phenylpropan-2-yl)urea
CID 124186735

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea?
The IUPAC name of 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea (CID 99850435) is 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea.
What is the SMILES notation for 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea?
The canonical SMILES for 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea is CS[C@@H]1CC[C@@H](NC(=O)N(C)[C@@H](C)Cc2ccc(O)cc2)C1.
What is the InChIKey of 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea?
The InChIKey is VISPBCRVSAADKV-JGGQBBKZSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-12(10-13-4-7-15(20)8-5-13)19(2)17(21)18-14-6-9-16(11-14)22-3/h4-5,7-8,12,14,16,20H,6,9-11H2,1-3H3,(H,18,21)/t12-,14+,16+/m0/s1.
What are the key properties of 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea?
1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea has a molecular weight of 322.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea is sourced from PubChem (CID 99850435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).