1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea

C16H26N2O2S — CID 111504144

IUPAC1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea
SMILESCc1ccc(SCCNC(=O)NCC(C)(C)CCO)cc1
InChIInChI=1S/C16H26N2O2S/c1-13-4-6-14(7-5-13)21-11-9-17-15(20)18-12-16(2,3)8-10-19/h4-7,19H,8-12H2,1-3H3,(H2,17,18,20)
InChIKeyCVQPJVOJDRGEDA-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.79
Rot. Bonds8

About 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea

1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea (PubChem CID 111504144) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea
PubChem CID111504144
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea
SMILESCc1ccc(SCCNC(=O)NCC(C)(C)CCO)cc1
InChIInChI=1S/C16H26N2O2S/c1-13-4-6-14(7-5-13)21-11-9-17-15(20)18-12-16(2,3)8-10-19/h4-7,19H,8-12H2,1-3H3,(H2,17,18,20)
InChIKeyCVQPJVOJDRGEDA-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 111506397
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504976
2,2,2-trifluoro-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 71411756
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2-methylphenoxy)ethyl]urea
CID 111505101
2-(4-chlorophenyl)sulfanyl-N-(4-hydroxy-2,2-dimethylbutyl)acetamide
CID 103825250
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea
CID 111505645
1-ethyl-1-(2-hydroxyethyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea
CID 110895113
1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111505637
1-(4-hydroxy-2,2-dimethylbutyl)-3-(3-methylbutyl)urea
CID 111503761
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504992
2-amino-N-[2-(4-methylphenyl)sulfanylethyl]-2-phenylpropanamide
CID 120587289
4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid
CID 119181630

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea (CID 111504144) is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea is Cc1ccc(SCCNC(=O)NCC(C)(C)CCO)cc1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea?
The InChIKey is CVQPJVOJDRGEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-13-4-6-14(7-5-13)21-11-9-17-15(20)18-12-16(2,3)8-10-19/h4-7,19H,8-12H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea?
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea has a molecular weight of 310.46 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea is sourced from PubChem (CID 111504144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).