3-(3-bromo-4-fluorophenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C14H10BrFN2OS2 — CID 104780007

IUPAC3-(3-bromo-4-fluorophenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(-c3ccc(F)c(Br)c3)c(=O)c2c1C
InChIInChI=1S/C14H10BrFN2OS2/c1-6-7(2)21-12-11(6)13(19)18(14(20)17-12)8-3-4-10(16)9(15)5-8/h3-5H,1-2H3,(H,17,20)
InChIKeyYTKSYBOPXQNUHE-UHFFFAOYSA-N
MW385.28 g/mol
LogP4.63
Rot. Bonds1

About 3-(3-bromo-4-fluorophenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-(3-bromo-4-fluorophenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 104780007) has the molecular formula C14H10BrFN2OS2 and a molecular weight of 385.28 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID104780007
Molecular FormulaC14H10BrFN2OS2
Molecular Weight385.28 g/mol
Exact Mass383.94
IUPAC Name3-(3-bromo-4-fluorophenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(-c3ccc(F)c(Br)c3)c(=O)c2c1C
InChIInChI=1S/C14H10BrFN2OS2/c1-6-7(2)21-12-11(6)13(19)18(14(20)17-12)8-3-4-10(16)9(15)5-8/h3-5H,1-2H3,(H,17,20)
InChIKeyYTKSYBOPXQNUHE-UHFFFAOYSA-N
XLogP4.63
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 54.63
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-(2,4-dichlorophenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43396148
3-(3-bromo-4-fluorophenyl)-5-fluoro-2-sulfanylidene-1H-quinazolin-4-one
CID 90397242
5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 2412409
3-(3,4-dichlorophenyl)-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 767520
3-(3-bromo-4-fluorophenyl)-4-methyl-1H-imidazole-2-thione
CID 104780239
3-(5-tert-butyl-2-hydroxyphenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 17255603
3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 63334769
3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43525708
5,6-dimethyl-3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62058529
3-(4-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 902214
3-(2,3-dimethylbutyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 64598410
3-(3-bromo-4-fluorophenyl)-4-tert-butyl-1H-imidazole-2-thione
CID 104780243

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 104780007) is 3-(3-bromo-4-fluorophenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2[nH]c(=S)n(-c3ccc(F)c(Br)c3)c(=O)c2c1C.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YTKSYBOPXQNUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2OS2/c1-6-7(2)21-12-11(6)13(19)18(14(20)17-12)8-3-4-10(16)9(15)5-8/h3-5H,1-2H3,(H,17,20).
What are the key properties of 3-(3-bromo-4-fluorophenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(3-bromo-4-fluorophenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 385.28 g/mol, XLogP of 4.63, 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-fluorophenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 104780007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).