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

C13H10N2OS2 — CID 2432626

IUPAC3-methyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCn1c(=S)[nH]c2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C13H10N2OS2/c1-15-12(16)10-9(8-5-3-2-4-6-8)7-18-11(10)14-13(15)17/h2-7H,1H3,(H,14,17)
InChIKeyZHWXXZDMBRWWAN-UHFFFAOYSA-N
MW274.37 g/mol
LogP3.32
Rot. Bonds1

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

3-methyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2432626) has the molecular formula C13H10N2OS2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-methyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2432626
Molecular FormulaC13H10N2OS2
Molecular Weight274.37 g/mol
Exact Mass274.02
IUPAC Name3-methyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCn1c(=S)[nH]c2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C13H10N2OS2/c1-15-12(16)10-9(8-5-3-2-4-6-8)7-18-11(10)14-13(15)17/h2-7H,1H3,(H,14,17)
InChIKeyZHWXXZDMBRWWAN-UHFFFAOYSA-N
XLogP3.32
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.32
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
(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3-ethyl-2-thioxo-
CID 713448
(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3,7-dimethyl-2-thioxo-
CID 2920461
7-tert-Butyl-3-methyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 4529187
5-(ethylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825250
3-methyl-1-(2-methylpropyl)-5-(propan-2-ylsulfanyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825251
5-(cyclopentylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825253
5-(cyclohexylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825254
N,N,3-trimethyl-1-(2-methylpropyl)-2,4-dioxo-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-5-carboxamide
CID 24825265
3-Hydroxy-7-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 11507180
3-Hydroxy-5-methyl-1-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 11551001
1-(3-(Methylcarbamoyl)-5-phenylthiophen-2-yl)urea
CID 9878679

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 2432626) is 3-methyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cn1c(=S)[nH]c2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of 3-methyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZHWXXZDMBRWWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS2/c1-15-12(16)10-9(8-5-3-2-4-6-8)7-18-11(10)14-13(15)17/h2-7H,1H3,(H,14,17).
What are the key properties of 3-methyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-methyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 274.37 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2432626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).