1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea

C15H24N2O2S — CID 111579007

IUPAC1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea
SMILESCSCCc1ccc(NC(=O)N(C)CCC(C)O)cc1
InChIInChI=1S/C15H24N2O2S/c1-12(18)8-10-17(2)15(19)16-14-6-4-13(5-7-14)9-11-20-3/h4-7,12,18H,8-11H2,1-3H3,(H,16,19)
InChIKeyOMKNNDQGQOMEMY-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.83
Rot. Bonds7

About 1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea

1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea (PubChem CID 111579007) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea
PubChem CID111579007
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea
SMILESCSCCc1ccc(NC(=O)N(C)CCC(C)O)cc1
InChIInChI=1S/C15H24N2O2S/c1-12(18)8-10-17(2)15(19)16-14-6-4-13(5-7-14)9-11-20-3/h4-7,12,18H,8-11H2,1-3H3,(H,16,19)
InChIKeyOMKNNDQGQOMEMY-UHFFFAOYSA-N
XLogP2.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)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

3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 111578837
3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 111578802
3-[4-(5-ethylfuran-2-carbonyl)phenyl]-1-[(3R)-3-hydroxybutyl]-1-methylurea
CID 97043401
1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea
CID 111453418
1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea
CID 97019573
4-amino-N-[4-(2-methylsulfanylethyl)phenyl]pentanamide;hydrochloride
CID 120562087
3-amino-N-[4-(2-methylsulfanylethyl)phenyl]butanamide;hydrochloride
CID 119769613
3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 71857846
1-(2-hydroxypropyl)-3-[4-(methylsulfanylmethyl)phenyl]-1-propan-2-ylurea
CID 111969735
N-(3-hydroxybutyl)-N-methyl-2-(2-phenylethylsulfanyl)acetamide
CID 115691637
1-(2-hydroxy-4-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea
CID 111453417
3-(4-iodophenyl)-1-methyl-1-(2-phenylethyl)urea
CID 47258233

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea?
The IUPAC name of 1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea (CID 111579007) is 1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea.
What is the SMILES notation for 1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea?
The canonical SMILES for 1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea is CSCCc1ccc(NC(=O)N(C)CCC(C)O)cc1.
What is the InChIKey of 1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea?
The InChIKey is OMKNNDQGQOMEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-12(18)8-10-17(2)15(19)16-14-6-4-13(5-7-14)9-11-20-3/h4-7,12,18H,8-11H2,1-3H3,(H,16,19).
What are the key properties of 1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea?
1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea has a molecular weight of 296.44 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea is sourced from PubChem (CID 111579007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).