1-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(3-hydroxypropyl)urea

C17H26N2O2S — CID 110911006

IUPAC1-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(3-hydroxypropyl)urea
SMILESCc1cc(SC2CCCCC2)ccc1NC(=O)NCCCO
InChIInChI=1S/C17H26N2O2S/c1-13-12-15(22-14-6-3-2-4-7-14)8-9-16(13)19-17(21)18-10-5-11-20/h8-9,12,14,20H,2-7,10-11H2,1H3,(H2,18,19,21)
InChIKeyRSJDBBAMSQYFRN-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.92
Rot. Bonds6

About 1-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(3-hydroxypropyl)urea

1-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(3-hydroxypropyl)urea (PubChem CID 110911006) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(3-hydroxypropyl)urea
PubChem CID110911006
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(3-hydroxypropyl)urea
SMILESCc1cc(SC2CCCCC2)ccc1NC(=O)NCCCO
InChIInChI=1S/C17H26N2O2S/c1-13-12-15(22-14-6-3-2-4-7-14)8-9-16(13)19-17(21)18-10-5-11-20/h8-9,12,14,20H,2-7,10-11H2,1H3,(H2,18,19,21)
InChIKeyRSJDBBAMSQYFRN-UHFFFAOYSA-N
XLogP3.92
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-(4-cyclohexylsulfanyl-2-methylphenyl)propanamide;hydrochloride
CID 119309258
(2R)-N-(4-cyclohexylsulfanyl-2-methylphenyl)-2-methylsulfonylpropanamide
CID 52515319
1-(3-hydroxypropyl)-3-(4-iodo-2-methylphenyl)urea
CID 119026718
4-amino-N-(4-cyclohexylsulfanyl-2-methylphenyl)pentanamide;hydrochloride
CID 120561649
1-(3-hydroxypropyl)-3-(4-methoxy-2-methylphenyl)urea
CID 110933093
N-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 60608611
2-(2-aminoethyl)-N-(4-cyclohexylsulfanyl-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 120628160
1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554864
methyl 3-[[2-(4-cyclohexylsulfanyl-2-methylanilino)-2-oxoacetyl]amino]-1-methylpyrazole-5-carboxylate
CID 166330543
2-(4-cyano-2-methoxyphenoxy)-N-(4-cyclohexylsulfanyl-2-methylphenyl)acetamide
CID 60608438
N-(4-cyclopentylsulfanylphenyl)-4-hydroxybutanamide
CID 79200166
1-(2-cyclopentylsulfanylphenyl)-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
CID 47033925

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(3-hydroxypropyl)urea (CID 110911006) is 1-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(3-hydroxypropyl)urea is Cc1cc(SC2CCCCC2)ccc1NC(=O)NCCCO.
What is the InChIKey of 1-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(3-hydroxypropyl)urea?
The InChIKey is RSJDBBAMSQYFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-13-12-15(22-14-6-3-2-4-7-14)8-9-16(13)19-17(21)18-10-5-11-20/h8-9,12,14,20H,2-7,10-11H2,1H3,(H2,18,19,21).
What are the key properties of 1-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(3-hydroxypropyl)urea?
1-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(3-hydroxypropyl)urea has a molecular weight of 322.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 110911006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).