6-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C12H14N4OS2 — CID 24923712

IUPAC6-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cnc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)s1
InChIInChI=1S/C12H14N4OS2/c1-7-4-13-10(19-7)6-16-3-2-9-8(5-16)11(17)15-12(18)14-9/h4H,2-3,5-6H2,1H3,(H2,14,15,17,18)
InChIKeyJJDVRNUUVXQNEQ-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.76
Rot. Bonds2

About 6-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24923712) has the molecular formula C12H14N4OS2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 6-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24923712
Molecular FormulaC12H14N4OS2
Molecular Weight294.40 g/mol
Exact Mass294.06
IUPAC Name6-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cnc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)s1
InChIInChI=1S/C12H14N4OS2/c1-7-4-13-10(19-7)6-16-3-2-9-8(5-16)11(17)15-12(18)14-9/h4H,2-3,5-6H2,1H3,(H2,14,15,17,18)
InChIKeyJJDVRNUUVXQNEQ-UHFFFAOYSA-N
XLogP1.76
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.76
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

6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24906759
6-[(6-bromo-3-pyridinyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24921178
6-[(5-methylfuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24906528
6-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24923754
6-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947677
6-[(4-ethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927402
6-[(5-phenylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24918681
2-sulfanylidene-6-[(2,3,4-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924174
2-sulfanylidene-6-[(2,4,6-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924531
6-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24919666
6-(2-methoxyethyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 2150398
6-[(4-methylcyclohexyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 140917758

Frequently Asked Questions

What is the IUPAC name of 6-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24923712) is 6-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1cnc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)s1.
What is the InChIKey of 6-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JJDVRNUUVXQNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS2/c1-7-4-13-10(19-7)6-16-3-2-9-8(5-16)11(17)15-12(18)14-9/h4H,2-3,5-6H2,1H3,(H2,14,15,17,18).
What are the key properties of 6-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 294.40 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24923712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).