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

C14H14N4OS2 — CID 100991747

IUPAC2-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1nc(=S)[nH]c(C)c1-c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C14H14N4OS2/c1-5-8(4)21-13-9(5)12(19)17-11(18-13)10-6(2)15-14(20)16-7(10)3/h1-4H3,(H,15,16,20)(H,17,18,19)
InChIKeyVVJLLBRNHAMSPS-UHFFFAOYSA-N
MW318.43 g/mol
LogP3.34
Rot. Bonds1

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

2-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 100991747) has the molecular formula C14H14N4OS2 and a molecular weight of 318.43 g/mol. Its IUPAC name is 2-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID100991747
Molecular FormulaC14H14N4OS2
Molecular Weight318.43 g/mol
Exact Mass318.06
IUPAC Name2-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1nc(=S)[nH]c(C)c1-c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C14H14N4OS2/c1-5-8(4)21-13-9(5)12(19)17-11(18-13)10-6(2)15-14(20)16-7(10)3/h1-4H3,(H,15,16,20)(H,17,18,19)
InChIKeyVVJLLBRNHAMSPS-UHFFFAOYSA-N
XLogP3.34
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 1116711
2-(4-hydroxy-3,5-diiodophenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 137064460
4-amino-5,6-dimethyl-3H-thieno[2,3-d]pyrimidine-2-thione
CID 712738
5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 142673136
2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 102805396
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)amino]-3-methylthiourea
CID 139237256
5,6-dimethyl-2-[(3-methylpentan-3-ylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 103864801
2-(2-aminoethylsulfanyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82146468
2-(diethylaminomethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2452307
2-(2,6-difluorophenyl)-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889421
2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889437

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 100991747) is 2-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1nc(=S)[nH]c(C)c1-c1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of 2-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VVJLLBRNHAMSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS2/c1-5-8(4)21-13-9(5)12(19)17-11(18-13)10-6(2)15-14(20)16-7(10)3/h1-4H3,(H,15,16,20)(H,17,18,19).
What are the key properties of 2-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 318.43 g/mol, XLogP of 3.34, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-2-sulfanylidene-1H-pyrimidin-5-yl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 100991747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).