1-(4-ethylsulfanylbutan-2-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea

C16H26N2O2S — CID 111483088

IUPAC1-(4-ethylsulfanylbutan-2-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
SMILESCCSCCC(C)NC(=O)NCC(O)c1ccccc1C
InChIInChI=1S/C16H26N2O2S/c1-4-21-10-9-13(3)18-16(20)17-11-15(19)14-8-6-5-7-12(14)2/h5-8,13,15,19H,4,9-11H2,1-3H3,(H2,17,18,20)
InChIKeyIRUGJSRGGYQCCH-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.86
Rot. Bonds8

About 1-(4-ethylsulfanylbutan-2-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea

1-(4-ethylsulfanylbutan-2-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea (PubChem CID 111483088) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-(4-ethylsulfanylbutan-2-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(4-ethylsulfanylbutan-2-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
PubChem CID111483088
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-(4-ethylsulfanylbutan-2-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
SMILESCCSCCC(C)NC(=O)NCC(O)c1ccccc1C
InChIInChI=1S/C16H26N2O2S/c1-4-21-10-9-13(3)18-16(20)17-11-15(19)14-8-6-5-7-12(14)2/h5-8,13,15,19H,4,9-11H2,1-3H3,(H2,17,18,20)
InChIKeyIRUGJSRGGYQCCH-UHFFFAOYSA-N
XLogP2.86
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.86
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

1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylpentan-2-yl)urea
CID 111119587
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2-(3-methylbutylsulfanyl)acetamide
CID 111119954
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(2-methylpropyl)urea
CID 111119518
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1-phenylethyl)urea
CID 111119523
1-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea
CID 95767331
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-4-methylpentanamide
CID 111119754
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 111119606
(2R)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-2-methyl-3-methylsulfanylpropanamide
CID 96530841
(2S)-2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylbutanamide;hydrochloride
CID 119324131
1,1-diethyl-3-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 97239385
benzyl N-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]carbamate
CID 124679296
2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid
CID 66167363

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfanylbutan-2-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea?
The IUPAC name of 1-(4-ethylsulfanylbutan-2-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea (CID 111483088) is 1-(4-ethylsulfanylbutan-2-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea.
What is the SMILES notation for 1-(4-ethylsulfanylbutan-2-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea?
The canonical SMILES for 1-(4-ethylsulfanylbutan-2-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea is CCSCCC(C)NC(=O)NCC(O)c1ccccc1C.
What is the InChIKey of 1-(4-ethylsulfanylbutan-2-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea?
The InChIKey is IRUGJSRGGYQCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-4-21-10-9-13(3)18-16(20)17-11-15(19)14-8-6-5-7-12(14)2/h5-8,13,15,19H,4,9-11H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(4-ethylsulfanylbutan-2-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea?
1-(4-ethylsulfanylbutan-2-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea has a molecular weight of 310.46 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfanylbutan-2-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea is sourced from PubChem (CID 111483088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).