1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea

C16H26N2O2S — CID 111505269

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea
SMILESCSc1ccc(CNC(=O)NCCCC(C)(C)CO)cc1
InChIInChI=1S/C16H26N2O2S/c1-16(2,12-19)9-4-10-17-15(20)18-11-13-5-7-14(21-3)8-6-13/h5-8,19H,4,9-12H2,1-3H3,(H2,17,18,20)
InChIKeyWBPPXAXFJBUPFJ-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.01
Rot. Bonds8

About 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea

1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea (PubChem CID 111505269) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea
PubChem CID111505269
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea
SMILESCSc1ccc(CNC(=O)NCCCC(C)(C)CO)cc1
InChIInChI=1S/C16H26N2O2S/c1-16(2,12-19)9-4-10-17-15(20)18-11-13-5-7-14(21-3)8-6-13/h5-8,19H,4,9-12H2,1-3H3,(H2,17,18,20)
InChIKeyWBPPXAXFJBUPFJ-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
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-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 111505043
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea
CID 11694780
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea
CID 111505370
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 46830480
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 111504347
1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 110776095
N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide
CID 115166260
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea
CID 111472686
4-amino-4-methyl-N-[(4-methylsulfanylphenyl)methyl]pentanamide
CID 115157586
1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 110776093
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea
CID 111454837
1-(2-methylphenyl)sulfonyl-3-[(4-methylsulfanylphenyl)methyl]urea
CID 25042936

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea (CID 111505269) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea is CSc1ccc(CNC(=O)NCCCC(C)(C)CO)cc1.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea?
The InChIKey is WBPPXAXFJBUPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-16(2,12-19)9-4-10-17-15(20)18-11-13-5-7-14(21-3)8-6-13/h5-8,19H,4,9-12H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea has a molecular weight of 310.46 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea is sourced from PubChem (CID 111505269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).