1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea

C15H24N2O2S — CID 97019573

IUPAC1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea
SMILESCS[C@H](C)c1cccc(NC(=O)N(C)CC[C@H](C)O)c1
InChIInChI=1S/C15H24N2O2S/c1-11(18)8-9-17(3)15(19)16-14-7-5-6-13(10-14)12(2)20-4/h5-7,10-12,18H,8-9H2,1-4H3,(H,16,19)/t11-,12+/m0/s1
InChIKeyFPUQAIIIACSTQK-NWDGAFQWSA-N
MW296.44 g/mol
LogP3.35
Rot. Bonds6

About 1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea

1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea (PubChem CID 97019573) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea.

Molecular Properties

Compound Name1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea
PubChem CID97019573
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea
SMILESCS[C@H](C)c1cccc(NC(=O)N(C)CC[C@H](C)O)c1
InChIInChI=1S/C15H24N2O2S/c1-11(18)8-9-17(3)15(19)16-14-7-5-6-13(10-14)12(2)20-4/h5-7,10-12,18H,8-9H2,1-4H3,(H,16,19)/t11-,12+/m0/s1
InChIKeyFPUQAIIIACSTQK-NWDGAFQWSA-N
XLogP3.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea
CID 97222637
1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea
CID 111579005
1-methyl-1-(2-methylsulfanylethyl)-3-[3-[1-(propylamino)ethyl]phenyl]urea
CID 115986998
3-[3-(1-aminoethyl)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 61341691
1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea
CID 111579007
3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 111578837
3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 111578802
3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 71857846
3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(2-methylpropyl)urea
CID 61342222
1,1-dibutyl-3-[3-(1-hydroxyethyl)phenyl]urea
CID 61348218
1-(2-ethoxyethyl)-1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 81062754
1-(2-ethoxyethyl)-3-[3-[1-(ethylamino)ethyl]phenyl]-1-methylurea
CID 81043707

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea?
The IUPAC name of 1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea (CID 97019573) is 1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea.
What is the SMILES notation for 1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea?
The canonical SMILES for 1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea is CS[C@H](C)c1cccc(NC(=O)N(C)CC[C@H](C)O)c1.
What is the InChIKey of 1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea?
The InChIKey is FPUQAIIIACSTQK-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-11(18)8-9-17(3)15(19)16-14-7-5-6-13(10-14)12(2)20-4/h5-7,10-12,18H,8-9H2,1-4H3,(H,16,19)/t11-,12+/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea?
1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea has a molecular weight of 296.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea is sourced from PubChem (CID 97019573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).