1-(4-methyl-2-pentylsulfinylphenyl)-3-(1,3-thiazol-2-yl)urea

C16H21N3O2S2 — CID 174531548

IUPAC1-(4-methyl-2-pentylsulfinylphenyl)-3-(1,3-thiazol-2-yl)urea
SMILESCCCCCS(=O)c1cc(C)ccc1NC(=O)Nc1nccs1
InChIInChI=1S/C16H21N3O2S2/c1-3-4-5-10-23(21)14-11-12(2)6-7-13(14)18-15(20)19-16-17-8-9-22-16/h6-9,11H,3-5,10H2,1-2H3,(H2,17,18,19,20)
InChIKeyVXQMJAHXXVCUQL-UHFFFAOYSA-N
MW351.50 g/mol
LogP4.39
Rot. Bonds7

About 1-(4-methyl-2-pentylsulfinylphenyl)-3-(1,3-thiazol-2-yl)urea

1-(4-methyl-2-pentylsulfinylphenyl)-3-(1,3-thiazol-2-yl)urea (PubChem CID 174531548) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 1-(4-methyl-2-pentylsulfinylphenyl)-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-methyl-2-pentylsulfinylphenyl)-3-(1,3-thiazol-2-yl)urea
PubChem CID174531548
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC Name1-(4-methyl-2-pentylsulfinylphenyl)-3-(1,3-thiazol-2-yl)urea
SMILESCCCCCS(=O)c1cc(C)ccc1NC(=O)Nc1nccs1
InChIInChI=1S/C16H21N3O2S2/c1-3-4-5-10-23(21)14-11-12(2)6-7-13(14)18-15(20)19-16-17-8-9-22-16/h6-9,11H,3-5,10H2,1-2H3,(H2,17,18,19,20)
InChIKeyVXQMJAHXXVCUQL-UHFFFAOYSA-N
XLogP4.39
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-methyl-2-pentylsulfinylphenyl)-3-(1,3-thiazol-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2,6-dimethyl-5-(1,3-thiazol-2-ylcarbamoylamino)-3-pyridinyl]-3-(1,3-thiazol-2-yl)urea
CID 2401380
1-(4-methyl-2-piperidin-1-ylphenyl)-3-(1,3-thiazol-2-yl)urea
CID 59732966
1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)urea
CID 59733134
1-[5-methyl-2-(3-methylbutanoyl)phenyl]-3-(1,3-thiazol-2-yl)urea
CID 59733088
1-[2-(cyclopentylmethoxy)-4-methylphenyl]-3-(1,3-thiazol-2-yl)urea
CID 59732830
1-[2-(2,3-dimethoxyphenoxy)-4-methylphenyl]-3-(1,3-thiazol-2-yl)urea
CID 59733062
methanamine;N-(1,3-thiazol-2-yl)hexanamide
CID 143608752
4-methyl-2-octylsulfinylaniline
CID 81184058
2,4-dimethyl-N-(1,3-thiazol-2-yl)benzamide
CID 953286
N-(2-bromo-4-methylphenyl)-2-(1,3-thiazol-2-ylamino)acetamide
CID 110694148
N-[4-(1,3-thiazol-2-ylcarbamoylamino)phenyl]acetamide
CID 47148362
4-(4-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide
CID 23849935

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-pentylsulfinylphenyl)-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(4-methyl-2-pentylsulfinylphenyl)-3-(1,3-thiazol-2-yl)urea (CID 174531548) is 1-(4-methyl-2-pentylsulfinylphenyl)-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(4-methyl-2-pentylsulfinylphenyl)-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(4-methyl-2-pentylsulfinylphenyl)-3-(1,3-thiazol-2-yl)urea is CCCCCS(=O)c1cc(C)ccc1NC(=O)Nc1nccs1.
What is the InChIKey of 1-(4-methyl-2-pentylsulfinylphenyl)-3-(1,3-thiazol-2-yl)urea?
The InChIKey is VXQMJAHXXVCUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-3-4-5-10-23(21)14-11-12(2)6-7-13(14)18-15(20)19-16-17-8-9-22-16/h6-9,11H,3-5,10H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 1-(4-methyl-2-pentylsulfinylphenyl)-3-(1,3-thiazol-2-yl)urea?
1-(4-methyl-2-pentylsulfinylphenyl)-3-(1,3-thiazol-2-yl)urea has a molecular weight of 351.50 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-pentylsulfinylphenyl)-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 174531548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).