1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

C17H26N2O2S — CID 111438060

IUPAC1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)NC(c1ccc(C)cc1)C1CC1
InChIInChI=1S/C17H26N2O2S/c1-12-4-6-13(7-5-12)15(14-8-9-14)19-16(20)18-10-17(2,21)11-22-3/h4-7,14-15,21H,8-11H2,1-3H3,(H2,18,19,20)
InChIKeyBAJUZZFCDWZRSQ-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.86
Rot. Bonds7

About 1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (PubChem CID 111438060) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
PubChem CID111438060
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)NC(c1ccc(C)cc1)C1CC1
InChIInChI=1S/C17H26N2O2S/c1-12-4-6-13(7-5-12)15(14-8-9-14)19-16(20)18-10-17(2,21)11-22-3/h4-7,14-15,21H,8-11H2,1-3H3,(H2,18,19,20)
InChIKeyBAJUZZFCDWZRSQ-UHFFFAOYSA-N
XLogP2.86
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[2-(4-methylphenyl)propyl]urea
CID 111439069
1-(1-cyclopropyl-2-phenylethyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111438906
1-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111438333
1-[cyclopropyl-(4-methylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 71981475
1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-3-methoxypropyl)urea
CID 111426672
1-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-[(2-fluorophenyl)methyl]urea
CID 38948033
1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338532
1-cyclopropyl-3-[(S)-cyclopropyl-(4-methylphenyl)methyl]-1-(2-hydroxyethyl)urea
CID 96534331
1-cyclohexyl-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 71787244
methyl 2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-methylpropanoate
CID 43787162
1-[cyclopropyl(phenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457983
2-(azepan-1-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 46526961

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The IUPAC name of 1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (CID 111438060) is 1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is CSCC(C)(O)CNC(=O)NC(c1ccc(C)cc1)C1CC1.
What is the InChIKey of 1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The InChIKey is BAJUZZFCDWZRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-12-4-6-13(7-5-12)15(14-8-9-14)19-16(20)18-10-17(2,21)11-22-3/h4-7,14-15,21H,8-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea has a molecular weight of 322.47 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-(4-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is sourced from PubChem (CID 111438060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).