1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea

C18H28N2O2S — CID 111926596

IUPAC1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
SMILESCc1c(CSC(C)C)cccc1NC(=O)NC1(CO)CCCC1
InChIInChI=1S/C18H28N2O2S/c1-13(2)23-11-15-7-6-8-16(14(15)3)19-17(22)20-18(12-21)9-4-5-10-18/h6-8,13,21H,4-5,9-12H2,1-3H3,(H2,19,20,22)
InChIKeyPHHDJTPMAHQJBP-UHFFFAOYSA-N
MW336.50 g/mol
LogP4.06
Rot. Bonds6

About 1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea

1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea (PubChem CID 111926596) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
PubChem CID111926596
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
SMILESCc1c(CSC(C)C)cccc1NC(=O)NC1(CO)CCCC1
InChIInChI=1S/C18H28N2O2S/c1-13(2)23-11-15-7-6-8-16(14(15)3)19-17(22)20-18(12-21)9-4-5-10-18/h6-8,13,21H,4-5,9-12H2,1-3H3,(H2,19,20,22)
InChIKeyPHHDJTPMAHQJBP-UHFFFAOYSA-N
XLogP4.06
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119333795
1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
CID 111926599
1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
CID 111475333
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 119333784
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide
CID 119333778
1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea
CID 124607773
3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide
CID 119801447
5-amino-2-methyl-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide;hydrochloride
CID 120635670
1-(2-bromo-4-methylphenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 111925840
1-[1-(hydroxymethyl)cyclopentyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 111925888
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide
CID 71999234
1-[2-(azepan-1-yl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 111925944

Frequently Asked Questions

What is the IUPAC name of 1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea?
The IUPAC name of 1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea (CID 111926596) is 1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea?
The canonical SMILES for 1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea is Cc1c(CSC(C)C)cccc1NC(=O)NC1(CO)CCCC1.
What is the InChIKey of 1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea?
The InChIKey is PHHDJTPMAHQJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-13(2)23-11-15-7-6-8-16(14(15)3)19-17(22)20-18(12-21)9-4-5-10-18/h6-8,13,21H,4-5,9-12H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea?
1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea has a molecular weight of 336.50 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea is sourced from PubChem (CID 111926596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).