1-thiophen-2-ylsulfonyl-3-(4,5,6-trimethylpyrimidin-2-yl)urea

C12H14N4O3S2 — CID 2753516

IUPAC1-thiophen-2-ylsulfonyl-3-(4,5,6-trimethylpyrimidin-2-yl)urea
SMILESCc1nc(NC(=O)NS(=O)(=O)c2cccs2)nc(C)c1C
InChIInChI=1S/C12H14N4O3S2/c1-7-8(2)13-11(14-9(7)3)15-12(17)16-21(18,19)10-5-4-6-20-10/h4-6H,1-3H3,(H2,13,14,15,16,17)
InChIKeySFOVZJLBAVAWFK-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.97
Rot. Bonds3

About 1-thiophen-2-ylsulfonyl-3-(4,5,6-trimethylpyrimidin-2-yl)urea

1-thiophen-2-ylsulfonyl-3-(4,5,6-trimethylpyrimidin-2-yl)urea (PubChem CID 2753516) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-thiophen-2-ylsulfonyl-3-(4,5,6-trimethylpyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-thiophen-2-ylsulfonyl-3-(4,5,6-trimethylpyrimidin-2-yl)urea
PubChem CID2753516
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC Name1-thiophen-2-ylsulfonyl-3-(4,5,6-trimethylpyrimidin-2-yl)urea
SMILESCc1nc(NC(=O)NS(=O)(=O)c2cccs2)nc(C)c1C
InChIInChI=1S/C12H14N4O3S2/c1-7-8(2)13-11(14-9(7)3)15-12(17)16-21(18,19)10-5-4-6-20-10/h4-6H,1-3H3,(H2,13,14,15,16,17)
InChIKeySFOVZJLBAVAWFK-UHFFFAOYSA-N
XLogP1.97
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-ylsulfonyl-3-(4,5,6-trimethylpyrimidin-2-yl)urea?
The IUPAC name of 1-thiophen-2-ylsulfonyl-3-(4,5,6-trimethylpyrimidin-2-yl)urea (CID 2753516) is 1-thiophen-2-ylsulfonyl-3-(4,5,6-trimethylpyrimidin-2-yl)urea.
What is the SMILES notation for 1-thiophen-2-ylsulfonyl-3-(4,5,6-trimethylpyrimidin-2-yl)urea?
The canonical SMILES for 1-thiophen-2-ylsulfonyl-3-(4,5,6-trimethylpyrimidin-2-yl)urea is Cc1nc(NC(=O)NS(=O)(=O)c2cccs2)nc(C)c1C.
What is the InChIKey of 1-thiophen-2-ylsulfonyl-3-(4,5,6-trimethylpyrimidin-2-yl)urea?
The InChIKey is SFOVZJLBAVAWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c1-7-8(2)13-11(14-9(7)3)15-12(17)16-21(18,19)10-5-4-6-20-10/h4-6H,1-3H3,(H2,13,14,15,16,17).
What are the key properties of 1-thiophen-2-ylsulfonyl-3-(4,5,6-trimethylpyrimidin-2-yl)urea?
1-thiophen-2-ylsulfonyl-3-(4,5,6-trimethylpyrimidin-2-yl)urea has a molecular weight of 326.40 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-ylsulfonyl-3-(4,5,6-trimethylpyrimidin-2-yl)urea is sourced from PubChem (CID 2753516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).