1-(4-hydroxy-2-methylbutyl)-3-[(1-phenylsulfanylcyclopentyl)methyl]urea

C18H28N2O2S — CID 111506198

IUPAC1-(4-hydroxy-2-methylbutyl)-3-[(1-phenylsulfanylcyclopentyl)methyl]urea
SMILESCC(CCO)CNC(=O)NCC1(Sc2ccccc2)CCCC1
InChIInChI=1S/C18H28N2O2S/c1-15(9-12-21)13-19-17(22)20-14-18(10-5-6-11-18)23-16-7-3-2-4-8-16/h2-4,7-8,15,21H,5-6,9-14H2,1H3,(H2,19,20,22)
InChIKeyWTLVGDZFHSFAMR-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.41
Rot. Bonds8

About 1-(4-hydroxy-2-methylbutyl)-3-[(1-phenylsulfanylcyclopentyl)methyl]urea

1-(4-hydroxy-2-methylbutyl)-3-[(1-phenylsulfanylcyclopentyl)methyl]urea (PubChem CID 111506198) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylbutyl)-3-[(1-phenylsulfanylcyclopentyl)methyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylbutyl)-3-[(1-phenylsulfanylcyclopentyl)methyl]urea
PubChem CID111506198
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name1-(4-hydroxy-2-methylbutyl)-3-[(1-phenylsulfanylcyclopentyl)methyl]urea
SMILESCC(CCO)CNC(=O)NCC1(Sc2ccccc2)CCCC1
InChIInChI=1S/C18H28N2O2S/c1-15(9-12-21)13-19-17(22)20-14-18(10-5-6-11-18)23-16-7-3-2-4-8-16/h2-4,7-8,15,21H,5-6,9-14H2,1H3,(H2,19,20,22)
InChIKeyWTLVGDZFHSFAMR-UHFFFAOYSA-N
XLogP3.41
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 111618857
1-amino-N-[(1-phenylsulfanylcyclopentyl)methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119782632
4-(methylamino)-N-[(1-phenylsulfanylcyclopentyl)methyl]butanamide
CID 119782643
2-amino-3-methoxy-N-[(1-phenylsulfanylcyclopentyl)methyl]propanamide
CID 120989523
N-(4-hydroxy-2-methylbutyl)-2-phenylsulfanylacetamide
CID 66107710
1-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]cyclopentane-1-carboxamide
CID 119323183
1-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]cyclohexane-1-carboxamide
CID 119323193
4-amino-N-[(1-phenylsulfanylcyclopentyl)methyl]butanamide
CID 119323040
1-(4-hydroxy-2-methylbutyl)-3-(1-phenylethyl)urea
CID 111503751
1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine
CID 111112058
3-amino-2-methyl-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]butanamide
CID 120502289
4-(aminomethyl)-N-[(1-phenylsulfanylcyclopentyl)methyl]benzamide
CID 119323030

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylbutyl)-3-[(1-phenylsulfanylcyclopentyl)methyl]urea?
The IUPAC name of 1-(4-hydroxy-2-methylbutyl)-3-[(1-phenylsulfanylcyclopentyl)methyl]urea (CID 111506198) is 1-(4-hydroxy-2-methylbutyl)-3-[(1-phenylsulfanylcyclopentyl)methyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylbutyl)-3-[(1-phenylsulfanylcyclopentyl)methyl]urea?
The canonical SMILES for 1-(4-hydroxy-2-methylbutyl)-3-[(1-phenylsulfanylcyclopentyl)methyl]urea is CC(CCO)CNC(=O)NCC1(Sc2ccccc2)CCCC1.
What is the InChIKey of 1-(4-hydroxy-2-methylbutyl)-3-[(1-phenylsulfanylcyclopentyl)methyl]urea?
The InChIKey is WTLVGDZFHSFAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-15(9-12-21)13-19-17(22)20-14-18(10-5-6-11-18)23-16-7-3-2-4-8-16/h2-4,7-8,15,21H,5-6,9-14H2,1H3,(H2,19,20,22).
What are the key properties of 1-(4-hydroxy-2-methylbutyl)-3-[(1-phenylsulfanylcyclopentyl)methyl]urea?
1-(4-hydroxy-2-methylbutyl)-3-[(1-phenylsulfanylcyclopentyl)methyl]urea has a molecular weight of 336.50 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylbutyl)-3-[(1-phenylsulfanylcyclopentyl)methyl]urea is sourced from PubChem (CID 111506198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).