1-(3-bromothiophen-2-yl)sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea

C11H11BrN4O3S2 — CID 13203340

IUPAC1-(3-bromothiophen-2-yl)sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea
SMILESCc1cc(C)nc(NC(=O)NS(=O)(=O)c2sccc2Br)n1
InChIInChI=1S/C11H11BrN4O3S2/c1-6-5-7(2)14-10(13-6)15-11(17)16-21(18,19)9-8(12)3-4-20-9/h3-5H,1-2H3,(H2,13,14,15,16,17)
InChIKeyYMUOCKQSKVHSHF-UHFFFAOYSA-N
MW391.27 g/mol
LogP2.43
Rot. Bonds3

About 1-(3-bromothiophen-2-yl)sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea

1-(3-bromothiophen-2-yl)sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea (PubChem CID 13203340) has the molecular formula C11H11BrN4O3S2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea
PubChem CID13203340
Molecular FormulaC11H11BrN4O3S2
Molecular Weight391.27 g/mol
Exact Mass389.95
IUPAC Name1-(3-bromothiophen-2-yl)sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea
SMILESCc1cc(C)nc(NC(=O)NS(=O)(=O)c2sccc2Br)n1
InChIInChI=1S/C11H11BrN4O3S2/c1-6-5-7(2)14-10(13-6)15-11(17)16-21(18,19)9-8(12)3-4-20-9/h3-5H,1-2H3,(H2,13,14,15,16,17)
InChIKeyYMUOCKQSKVHSHF-UHFFFAOYSA-N
XLogP2.43
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea?
The IUPAC name of 1-(3-bromothiophen-2-yl)sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea (CID 13203340) is 1-(3-bromothiophen-2-yl)sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea?
The canonical SMILES for 1-(3-bromothiophen-2-yl)sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea is Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2sccc2Br)n1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea?
The InChIKey is YMUOCKQSKVHSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O3S2/c1-6-5-7(2)14-10(13-6)15-11(17)16-21(18,19)9-8(12)3-4-20-9/h3-5H,1-2H3,(H2,13,14,15,16,17).
What are the key properties of 1-(3-bromothiophen-2-yl)sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea?
1-(3-bromothiophen-2-yl)sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea has a molecular weight of 391.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea is sourced from PubChem (CID 13203340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).