1-(2-cyclohexylsulfanylethyl)-3-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea

C17H26N2O3S — CID 125445384

IUPAC1-(2-cyclohexylsulfanylethyl)-3-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea
SMILESO=C(NCCSC1CCCCC1)NC[C@@H](O)c1cccc(O)c1
InChIInChI=1S/C17H26N2O3S/c20-14-6-4-5-13(11-14)16(21)12-19-17(22)18-9-10-23-15-7-2-1-3-8-15/h4-6,11,15-16,20-21H,1-3,7-10,12H2,(H2,18,19,22)/t16-/m1/s1
InChIKeyJCQXJYSDUOQXCX-MRXNPFEDSA-N
MW338.47 g/mol
LogP2.79
Rot. Bonds7

About 1-(2-cyclohexylsulfanylethyl)-3-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea

1-(2-cyclohexylsulfanylethyl)-3-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea (PubChem CID 125445384) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-(2-cyclohexylsulfanylethyl)-3-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-cyclohexylsulfanylethyl)-3-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea
PubChem CID125445384
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-(2-cyclohexylsulfanylethyl)-3-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea
SMILESO=C(NCCSC1CCCCC1)NC[C@@H](O)c1cccc(O)c1
InChIInChI=1S/C17H26N2O3S/c20-14-6-4-5-13(11-14)16(21)12-19-17(22)18-9-10-23-15-7-2-1-3-8-15/h4-6,11,15-16,20-21H,1-3,7-10,12H2,(H2,18,19,22)/t16-/m1/s1
InChIKeyJCQXJYSDUOQXCX-MRXNPFEDSA-N
XLogP2.79
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-cycloheptyl-3-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea
CID 119060582
[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamic acid
CID 70112963
N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]propanamide
CID 20616558
1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea
CID 125164064
N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]cyclohexanecarboxamide
CID 51941928
1-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-3-[(2R)-2-hydroxy-2-phenylethyl]urea
CID 126424043
1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea
CID 125439861
1-(2-cyclohexylsulfanylethyl)-3-(2-methoxyphenyl)urea
CID 100747076
[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamic acid
CID 67296637
N-(2-cyclohexylsulfanylethyl)-3-(morpholin-4-ylmethyl)benzamide
CID 92682584
N-(2-cyclohexylsulfanylethyl)-2-(2-ethylphenoxy)propanamide
CID 132760870
1-[[4-(aminomethyl)phenyl]methyl]-3-(3-cyclohexylsulfanylpropyl)urea
CID 131944629

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylsulfanylethyl)-3-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea?
The IUPAC name of 1-(2-cyclohexylsulfanylethyl)-3-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea (CID 125445384) is 1-(2-cyclohexylsulfanylethyl)-3-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea.
What is the SMILES notation for 1-(2-cyclohexylsulfanylethyl)-3-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea?
The canonical SMILES for 1-(2-cyclohexylsulfanylethyl)-3-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea is O=C(NCCSC1CCCCC1)NC[C@@H](O)c1cccc(O)c1.
What is the InChIKey of 1-(2-cyclohexylsulfanylethyl)-3-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea?
The InChIKey is JCQXJYSDUOQXCX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H26N2O3S/c20-14-6-4-5-13(11-14)16(21)12-19-17(22)18-9-10-23-15-7-2-1-3-8-15/h4-6,11,15-16,20-21H,1-3,7-10,12H2,(H2,18,19,22)/t16-/m1/s1.
What are the key properties of 1-(2-cyclohexylsulfanylethyl)-3-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea?
1-(2-cyclohexylsulfanylethyl)-3-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea has a molecular weight of 338.47 g/mol, XLogP of 2.79, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylsulfanylethyl)-3-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea is sourced from PubChem (CID 125445384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).