1-(2-hexanoyl-4-methylphenyl)-3-[5-(2-hydroxyethylsulfonyl)-1,3-thiazol-2-yl]urea

C19H25N3O5S2 — CID 174545523

IUPAC1-(2-hexanoyl-4-methylphenyl)-3-[5-(2-hydroxyethylsulfonyl)-1,3-thiazol-2-yl]urea
SMILESCCCCCC(=O)c1cc(C)ccc1NC(=O)Nc1ncc(S(=O)(=O)CCO)s1
InChIInChI=1S/C19H25N3O5S2/c1-3-4-5-6-16(24)14-11-13(2)7-8-15(14)21-18(25)22-19-20-12-17(28-19)29(26,27)10-9-23/h7-8,11-12,23H,3-6,9-10H2,1-2H3,(H2,20,21,22,25)
InChIKeyUNSRNWDJXKDIOB-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.62
Rot. Bonds10

About 1-(2-hexanoyl-4-methylphenyl)-3-[5-(2-hydroxyethylsulfonyl)-1,3-thiazol-2-yl]urea

1-(2-hexanoyl-4-methylphenyl)-3-[5-(2-hydroxyethylsulfonyl)-1,3-thiazol-2-yl]urea (PubChem CID 174545523) has the molecular formula C19H25N3O5S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-(2-hexanoyl-4-methylphenyl)-3-[5-(2-hydroxyethylsulfonyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-hexanoyl-4-methylphenyl)-3-[5-(2-hydroxyethylsulfonyl)-1,3-thiazol-2-yl]urea
PubChem CID174545523
Molecular FormulaC19H25N3O5S2
Molecular Weight439.56 g/mol
Exact Mass439.12
IUPAC Name1-(2-hexanoyl-4-methylphenyl)-3-[5-(2-hydroxyethylsulfonyl)-1,3-thiazol-2-yl]urea
SMILESCCCCCC(=O)c1cc(C)ccc1NC(=O)Nc1ncc(S(=O)(=O)CCO)s1
InChIInChI=1S/C19H25N3O5S2/c1-3-4-5-6-16(24)14-11-13(2)7-8-15(14)21-18(25)22-19-20-12-17(28-19)29(26,27)10-9-23/h7-8,11-12,23H,3-6,9-10H2,1-2H3,(H2,20,21,22,25)
InChIKeyUNSRNWDJXKDIOB-UHFFFAOYSA-N
XLogP3.62
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea
CID 174545502
1-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-3-(2-hexanoyl-4-methylphenyl)urea
CID 174545529
1-[4-methyl-2-(2-methylpropoxy)phenyl]-3-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)urea
CID 87230448
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea
CID 91003474
1-(2-hydroxy-5-methylphenyl)dodecan-1-one
CID 158719542
4-methyl-2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid
CID 25188602
methyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate
CID 82551282
1-(2-fluoro-4-methylphenyl)octan-1-one
CID 114966540
1-(2-amino-5-methylphenyl)nonan-1-one
CID 116581263
1-(2-fluoro-5-methylphenyl)decan-1-one
CID 114966456
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 87417578
1-(2-ethoxy-5-methylphenyl)nonan-1-one
CID 65447426

Frequently Asked Questions

What is the IUPAC name of 1-(2-hexanoyl-4-methylphenyl)-3-[5-(2-hydroxyethylsulfonyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(2-hexanoyl-4-methylphenyl)-3-[5-(2-hydroxyethylsulfonyl)-1,3-thiazol-2-yl]urea (CID 174545523) is 1-(2-hexanoyl-4-methylphenyl)-3-[5-(2-hydroxyethylsulfonyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(2-hexanoyl-4-methylphenyl)-3-[5-(2-hydroxyethylsulfonyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(2-hexanoyl-4-methylphenyl)-3-[5-(2-hydroxyethylsulfonyl)-1,3-thiazol-2-yl]urea is CCCCCC(=O)c1cc(C)ccc1NC(=O)Nc1ncc(S(=O)(=O)CCO)s1.
What is the InChIKey of 1-(2-hexanoyl-4-methylphenyl)-3-[5-(2-hydroxyethylsulfonyl)-1,3-thiazol-2-yl]urea?
The InChIKey is UNSRNWDJXKDIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S2/c1-3-4-5-6-16(24)14-11-13(2)7-8-15(14)21-18(25)22-19-20-12-17(28-19)29(26,27)10-9-23/h7-8,11-12,23H,3-6,9-10H2,1-2H3,(H2,20,21,22,25).
What are the key properties of 1-(2-hexanoyl-4-methylphenyl)-3-[5-(2-hydroxyethylsulfonyl)-1,3-thiazol-2-yl]urea?
1-(2-hexanoyl-4-methylphenyl)-3-[5-(2-hydroxyethylsulfonyl)-1,3-thiazol-2-yl]urea has a molecular weight of 439.56 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexanoyl-4-methylphenyl)-3-[5-(2-hydroxyethylsulfonyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 174545523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).