1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea

C17H20N2O2S — CID 97417039

IUPAC1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea
SMILESCSc1ccc([C@H](O)CNC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C17H20N2O2S/c1-22-15-9-7-14(8-10-15)16(20)12-19-17(21)18-11-13-5-3-2-4-6-13/h2-10,16,20H,11-12H2,1H3,(H2,18,19,21)/t16-/m1/s1
InChIKeyCMOMVBGCMILWEZ-MRXNPFEDSA-N
MW316.43 g/mol
LogP2.94
Rot. Bonds6

About 1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea

1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea (PubChem CID 97417039) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea
PubChem CID97417039
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea
SMILESCSc1ccc([C@H](O)CNC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C17H20N2O2S/c1-22-15-9-7-14(8-10-15)16(20)12-19-17(21)18-11-13-5-3-2-4-6-13/h2-10,16,20H,11-12H2,1H3,(H2,18,19,21)/t16-/m1/s1
InChIKeyCMOMVBGCMILWEZ-MRXNPFEDSA-N
XLogP2.94
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide
CID 71803886
1-benzyl-3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 56765522
1-benzyl-3-(2-hydroxypropyl)urea
CID 103604143
1-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 71803918
2-(2-chlorophenyl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide
CID 90581804
(2R)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-phenoxypropanamide
CID 97416820
(2R)-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-phenoxypropanamide
CID 97416822
(2S)-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-phenoxypropanamide
CID 97416821
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]urea
CID 110895643
4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid
CID 122021116
1-(4-tert-butylphenyl)-3-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea
CID 90582092
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 110893336

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea?
The IUPAC name of 1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea (CID 97417039) is 1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea.
What is the SMILES notation for 1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea?
The canonical SMILES for 1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea is CSc1ccc([C@H](O)CNC(=O)NCc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea?
The InChIKey is CMOMVBGCMILWEZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-22-15-9-7-14(8-10-15)16(20)12-19-17(21)18-11-13-5-3-2-4-6-13/h2-10,16,20H,11-12H2,1H3,(H2,18,19,21)/t16-/m1/s1.
What are the key properties of 1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea?
1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea has a molecular weight of 316.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea is sourced from PubChem (CID 97417039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).