5,6-dimethyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C14H12N2OS2 — CID 695714

IUPAC5,6-dimethyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C14H12N2OS2/c1-8-9(2)19-12-11(8)13(17)16(14(18)15-12)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,15,18)
InChIKeyBRIBZHXSWJHTQD-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.73
Rot. Bonds1

About 5,6-dimethyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 695714) has the molecular formula C14H12N2OS2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 5,6-dimethyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID695714
Molecular FormulaC14H12N2OS2
Molecular Weight288.40 g/mol
Exact Mass288.04
IUPAC Name5,6-dimethyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C14H12N2OS2/c1-8-9(2)19-12-11(8)13(17)16(14(18)15-12)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,15,18)
InChIKeyBRIBZHXSWJHTQD-UHFFFAOYSA-N
XLogP3.73
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.73
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-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 812443
6-phenyl-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 2471294
N,N-diethyl-5-methyl-4-oxo-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 1075653
2-(2-fluorophenyl)-5,6-dimethyl-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one
CID 4269377
5-methyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 59351824
2-[(4-chlorophenyl)carbamoylamino]-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118269884
2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxo-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl]acetamide
CID 3362111
2-mercapto-3-phenylthieno[3,2-d]pyrimidin-4(3H)-one
CID 1478348
Proto-1
CID 1069493
2-{[(4-Chlorophenyl)carbamoyl]amino}-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 1272484
Thieno(2,3-d)pyrimidin-4(1H)-one, 2,3-dihydro-3-methyl-5-phenyl-2-thioxo-
CID 2432626
2-mercapto-3-phenyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 743434

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 695714) is 5,6-dimethyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2[nH]c(=S)n(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BRIBZHXSWJHTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS2/c1-8-9(2)19-12-11(8)13(17)16(14(18)15-12)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,15,18).
What are the key properties of 5,6-dimethyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 288.40 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 695714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).