1-(5-benzylsulfonyl-2-thiophen-3-ylphenyl)-3-(3,4-dimethylphenyl)urea

C26H24N2O3S2 — CID 159015703

IUPAC1-(5-benzylsulfonyl-2-thiophen-3-ylphenyl)-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(S(=O)(=O)Cc3ccccc3)ccc2-c2ccsc2)cc1C
InChIInChI=1S/C26H24N2O3S2/c1-18-8-9-22(14-19(18)2)27-26(29)28-25-15-23(10-11-24(25)21-12-13-32-16-21)33(30,31)17-20-6-4-3-5-7-20/h3-16H,17H2,1-2H3,(H2,27,28,29)
InChIKeyJTBHFXYNAYILQQ-UHFFFAOYSA-N
MW476.62 g/mol
LogP6.65
Rot. Bonds6

About 1-(5-benzylsulfonyl-2-thiophen-3-ylphenyl)-3-(3,4-dimethylphenyl)urea

1-(5-benzylsulfonyl-2-thiophen-3-ylphenyl)-3-(3,4-dimethylphenyl)urea (PubChem CID 159015703) has the molecular formula C26H24N2O3S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 1-(5-benzylsulfonyl-2-thiophen-3-ylphenyl)-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-(5-benzylsulfonyl-2-thiophen-3-ylphenyl)-3-(3,4-dimethylphenyl)urea
PubChem CID159015703
Molecular FormulaC26H24N2O3S2
Molecular Weight476.62 g/mol
Exact Mass476.12
IUPAC Name1-(5-benzylsulfonyl-2-thiophen-3-ylphenyl)-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(S(=O)(=O)Cc3ccccc3)ccc2-c2ccsc2)cc1C
InChIInChI=1S/C26H24N2O3S2/c1-18-8-9-22(14-19(18)2)27-26(29)28-25-15-23(10-11-24(25)21-12-13-32-16-21)33(30,31)17-20-6-4-3-5-7-20/h3-16H,17H2,1-2H3,(H2,27,28,29)
InChIKeyJTBHFXYNAYILQQ-UHFFFAOYSA-N
XLogP6.65
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(5-benzylsulfonyl-2-thiophen-3-ylphenyl)-3-(3,4-dimethylphenyl)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

N-[3-[(3-ethylphenyl)carbamoylamino]-4-thiophen-3-ylphenyl]benzamide
CID 141480922
1-[5-(phenylsulfamoyl)-2-thiophen-3-ylphenyl]-3-(3-propan-2-ylphenyl)urea
CID 137483089
1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 157261681
1-[5-(2-hydroxyethylsulfamoyl)-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90101439
N-[3-[(3-hydroxyphenyl)carbamoylamino]-4-thiophen-3-ylphenyl]benzamide
CID 141480933
1-(3,4-dimethylphenyl)-3-(2-methylphenyl)urea
CID 19165586
1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-(2-methylphenyl)urea
CID 158960493
1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-methylphenyl]-3-phenylurea
CID 160592836
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
4-(benzylsulfamoyl)-N-(3,4-dimethylphenyl)benzamide
CID 109060594
1-[5-benzylsulfonyl-2-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 161169224
1-(benzenesulfonyl)-3-(3,4-dimethylphenyl)urea;ethane
CID 91616190

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzylsulfonyl-2-thiophen-3-ylphenyl)-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-(5-benzylsulfonyl-2-thiophen-3-ylphenyl)-3-(3,4-dimethylphenyl)urea (CID 159015703) is 1-(5-benzylsulfonyl-2-thiophen-3-ylphenyl)-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-(5-benzylsulfonyl-2-thiophen-3-ylphenyl)-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-(5-benzylsulfonyl-2-thiophen-3-ylphenyl)-3-(3,4-dimethylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(S(=O)(=O)Cc3ccccc3)ccc2-c2ccsc2)cc1C.
What is the InChIKey of 1-(5-benzylsulfonyl-2-thiophen-3-ylphenyl)-3-(3,4-dimethylphenyl)urea?
The InChIKey is JTBHFXYNAYILQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S2/c1-18-8-9-22(14-19(18)2)27-26(29)28-25-15-23(10-11-24(25)21-12-13-32-16-21)33(30,31)17-20-6-4-3-5-7-20/h3-16H,17H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-(5-benzylsulfonyl-2-thiophen-3-ylphenyl)-3-(3,4-dimethylphenyl)urea?
1-(5-benzylsulfonyl-2-thiophen-3-ylphenyl)-3-(3,4-dimethylphenyl)urea has a molecular weight of 476.62 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzylsulfonyl-2-thiophen-3-ylphenyl)-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 159015703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).