1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(4-methylphenyl)sulfanylethyl]urea

C17H26N2O2S — CID 109397494

IUPAC1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(4-methylphenyl)sulfanylethyl]urea
SMILESCc1ccc(SCCNC(=O)N(C)CC2CCCC2O)cc1
InChIInChI=1S/C17H26N2O2S/c1-13-6-8-15(9-7-13)22-11-10-18-17(21)19(2)12-14-4-3-5-16(14)20/h6-9,14,16,20H,3-5,10-12H2,1-2H3,(H,18,21)
InChIKeyNCMWVKKUTDMAQD-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.89
Rot. Bonds6

About 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(4-methylphenyl)sulfanylethyl]urea

1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(4-methylphenyl)sulfanylethyl]urea (PubChem CID 109397494) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(4-methylphenyl)sulfanylethyl]urea.

Molecular Properties

Compound Name1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(4-methylphenyl)sulfanylethyl]urea
PubChem CID109397494
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(4-methylphenyl)sulfanylethyl]urea
SMILESCc1ccc(SCCNC(=O)N(C)CC2CCCC2O)cc1
InChIInChI=1S/C17H26N2O2S/c1-13-6-8-15(9-7-13)22-11-10-18-17(21)19(2)12-14-4-3-5-16(14)20/h6-9,14,16,20H,3-5,10-12H2,1-2H3,(H,18,21)
InChIKeyNCMWVKKUTDMAQD-UHFFFAOYSA-N
XLogP2.89
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]cyclopentane-1-carboxamide
CID 110015113
3-[2-(4-ethylphenyl)ethyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109398672
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-(3-phenylpropyl)urea
CID 109397447
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-(2-phenylmethoxyethyl)urea
CID 109398797
3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 110012105
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea
CID 109398586
1-ethyl-1-(2-hydroxyethyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea
CID 110895113
1-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[2-[(2S)-oxolan-2-yl]ethyl]urea
CID 97242721
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[(4-methyl-2-propan-2-yloxyphenyl)methyl]urea
CID 109398837
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-(3-pyridin-2-ylpropyl)urea
CID 75432521
3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109398829
3-[(2,5-difluorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109398607

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(4-methylphenyl)sulfanylethyl]urea?
The IUPAC name of 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(4-methylphenyl)sulfanylethyl]urea (CID 109397494) is 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(4-methylphenyl)sulfanylethyl]urea.
What is the SMILES notation for 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(4-methylphenyl)sulfanylethyl]urea?
The canonical SMILES for 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(4-methylphenyl)sulfanylethyl]urea is Cc1ccc(SCCNC(=O)N(C)CC2CCCC2O)cc1.
What is the InChIKey of 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(4-methylphenyl)sulfanylethyl]urea?
The InChIKey is NCMWVKKUTDMAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-13-6-8-15(9-7-13)22-11-10-18-17(21)19(2)12-14-4-3-5-16(14)20/h6-9,14,16,20H,3-5,10-12H2,1-2H3,(H,18,21).
What are the key properties of 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(4-methylphenyl)sulfanylethyl]urea?
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(4-methylphenyl)sulfanylethyl]urea has a molecular weight of 322.47 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(4-methylphenyl)sulfanylethyl]urea is sourced from PubChem (CID 109397494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).