1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea

C12H14N4O5S3 — CID 13322006

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea
SMILESCc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccsc2S(C)(=O)=O)n1
InChIInChI=1S/C12H14N4O5S3/c1-7-6-8(2)14-11(13-7)15-12(17)16-24(20,21)9-4-5-22-10(9)23(3,18)19/h4-6H,1-3H3,(H2,13,14,15,16,17)
InChIKeyJCLPFGUZAHPEQW-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.07
Rot. Bonds4

About 1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea

1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea (PubChem CID 13322006) has the molecular formula C12H14N4O5S3 and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea
PubChem CID13322006
Molecular FormulaC12H14N4O5S3
Molecular Weight390.47 g/mol
Exact Mass390.01
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea
SMILESCc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccsc2S(C)(=O)=O)n1
InChIInChI=1S/C12H14N4O5S3/c1-7-6-8(2)14-11(13-7)15-12(17)16-24(20,21)9-4-5-22-10(9)23(3,18)19/h4-6H,1-3H3,(H2,13,14,15,16,17)
InChIKeyJCLPFGUZAHPEQW-UHFFFAOYSA-N
XLogP1.07
TPSA135.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea (CID 13322006) is 1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea is Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccsc2S(C)(=O)=O)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea?
The InChIKey is JCLPFGUZAHPEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5S3/c1-7-6-8(2)14-11(13-7)15-12(17)16-24(20,21)9-4-5-22-10(9)23(3,18)19/h4-6H,1-3H3,(H2,13,14,15,16,17).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea?
1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea has a molecular weight of 390.47 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methylsulfonylthiophen-3-yl)sulfonylurea is sourced from PubChem (CID 13322006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).