3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C13H9BrN2OS2 — CID 63334769

IUPAC3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(=S)[nH]c3sccc3c2=O)cc1Br
InChIInChI=1S/C13H9BrN2OS2/c1-7-2-3-8(6-10(7)14)16-12(17)9-4-5-19-11(9)15-13(16)18/h2-6H,1H3,(H,15,18)
InChIKeyBSSNENOAWBWQQV-UHFFFAOYSA-N
MW353.27 g/mol
LogP4.18
Rot. Bonds1

About 3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 63334769) has the molecular formula C13H9BrN2OS2 and a molecular weight of 353.27 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID63334769
Molecular FormulaC13H9BrN2OS2
Molecular Weight353.27 g/mol
Exact Mass351.93
IUPAC Name3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(=S)[nH]c3sccc3c2=O)cc1Br
InChIInChI=1S/C13H9BrN2OS2/c1-7-2-3-8(6-10(7)14)16-12(17)9-4-5-19-11(9)15-13(16)18/h2-6H,1H3,(H,15,18)
InChIKeyBSSNENOAWBWQQV-UHFFFAOYSA-N
XLogP4.18
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43525708
3-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43396158
3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 107806438
tert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate
CID 157046607
3-(1-ethylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 114251236
3-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 61472712
3-(3-bromo-4-fluorophenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 104780007
3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 107637625
3-(4-fluoro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 79766255
3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43420058
6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
CID 786570
3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 16767839

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 63334769) is 3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-n2c(=S)[nH]c3sccc3c2=O)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BSSNENOAWBWQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2OS2/c1-7-2-3-8(6-10(7)14)16-12(17)9-4-5-19-11(9)15-13(16)18/h2-6H,1H3,(H,15,18).
What are the key properties of 3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 353.27 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 63334769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).