6-bromo-4-(6-thiophen-3-ylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine

C12H10BrN3S2 — CID 178113224

IUPAC6-bromo-4-(6-thiophen-3-ylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine
SMILESBrC1=CN(c2cc(-c3ccsc3)ncn2)CCS1
InChIInChI=1S/C12H10BrN3S2/c13-11-6-16(2-4-18-11)12-5-10(14-8-15-12)9-1-3-17-7-9/h1,3,5-8H,2,4H2
InChIKeyCUVYSIZWXFZSIF-UHFFFAOYSA-N
MW340.27 g/mol
LogP3.95
Rot. Bonds2

About 6-bromo-4-(6-thiophen-3-ylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine

6-bromo-4-(6-thiophen-3-ylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine (PubChem CID 178113224) has the molecular formula C12H10BrN3S2 and a molecular weight of 340.27 g/mol. Its IUPAC name is 6-bromo-4-(6-thiophen-3-ylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine.

Molecular Properties

Compound Name6-bromo-4-(6-thiophen-3-ylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine
PubChem CID178113224
Molecular FormulaC12H10BrN3S2
Molecular Weight340.27 g/mol
Exact Mass338.95
IUPAC Name6-bromo-4-(6-thiophen-3-ylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine
SMILESBrC1=CN(c2cc(-c3ccsc3)ncn2)CCS1
InChIInChI=1S/C12H10BrN3S2/c13-11-6-16(2-4-18-11)12-5-10(14-8-15-12)9-1-3-17-7-9/h1,3,5-8H,2,4H2
InChIKeyCUVYSIZWXFZSIF-UHFFFAOYSA-N
XLogP3.95
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(6-thiophen-3-ylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine?
The IUPAC name of 6-bromo-4-(6-thiophen-3-ylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine (CID 178113224) is 6-bromo-4-(6-thiophen-3-ylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine.
What is the SMILES notation for 6-bromo-4-(6-thiophen-3-ylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine?
The canonical SMILES for 6-bromo-4-(6-thiophen-3-ylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine is BrC1=CN(c2cc(-c3ccsc3)ncn2)CCS1.
What is the InChIKey of 6-bromo-4-(6-thiophen-3-ylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine?
The InChIKey is CUVYSIZWXFZSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3S2/c13-11-6-16(2-4-18-11)12-5-10(14-8-15-12)9-1-3-17-7-9/h1,3,5-8H,2,4H2.
What are the key properties of 6-bromo-4-(6-thiophen-3-ylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine?
6-bromo-4-(6-thiophen-3-ylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine has a molecular weight of 340.27 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(6-thiophen-3-ylpyrimidin-4-yl)-2,3-dihydro-1,4-thiazine is sourced from PubChem (CID 178113224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).