1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea

C18H30N2O2S — CID 111475333

IUPAC1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
SMILESCc1c(CSC(C)C)cccc1NC(=O)NCC(C)CC(C)O
InChIInChI=1S/C18H30N2O2S/c1-12(2)23-11-16-7-6-8-17(15(16)5)20-18(22)19-10-13(3)9-14(4)21/h6-8,12-14,21H,9-11H2,1-5H3,(H2,19,20,22)
InChIKeyWDERANVMBBMCRS-UHFFFAOYSA-N
MW338.52 g/mol
LogP4.17
Rot. Bonds8

About 1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea

1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea (PubChem CID 111475333) has the molecular formula C18H30N2O2S and a molecular weight of 338.52 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
PubChem CID111475333
Molecular FormulaC18H30N2O2S
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC Name1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
SMILESCc1c(CSC(C)C)cccc1NC(=O)NCC(C)CC(C)O
InChIInChI=1S/C18H30N2O2S/c1-12(2)23-11-16-7-6-8-17(15(16)5)20-18(22)19-10-13(3)9-14(4)21/h6-8,12-14,21H,9-11H2,1-5H3,(H2,19,20,22)
InChIKeyWDERANVMBBMCRS-UHFFFAOYSA-N
XLogP4.17
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
CID 111926599
1-[1-(hydroxymethyl)cyclopentyl]-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
CID 111926596
1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea
CID 124607773
1-(4-hydroxy-2-methylpentyl)-3-(3-methylphenyl)urea
CID 111444676
3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide
CID 119801447
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide
CID 119333778
1-(4-hydroxy-2-methylpentyl)-3-(2-propoxyphenyl)urea
CID 111452855
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide
CID 71999234
1-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119333795
5-amino-2-methyl-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide;hydrochloride
CID 120635670
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 119333784
1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea
CID 111453418

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea?
The IUPAC name of 1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea (CID 111475333) is 1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea?
The canonical SMILES for 1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea is Cc1c(CSC(C)C)cccc1NC(=O)NCC(C)CC(C)O.
What is the InChIKey of 1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea?
The InChIKey is WDERANVMBBMCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S/c1-12(2)23-11-16-7-6-8-17(15(16)5)20-18(22)19-10-13(3)9-14(4)21/h6-8,12-14,21H,9-11H2,1-5H3,(H2,19,20,22).
What are the key properties of 1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea?
1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea has a molecular weight of 338.52 g/mol, XLogP of 4.17, 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-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea is sourced from PubChem (CID 111475333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).