2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-4-one

C7H9N3OS — CID 24903892

IUPAC2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CNCC2
InChIInChI=1S/C7H9N3OS/c11-6-4-3-8-2-1-5(4)9-7(12)10-6/h8H,1-3H2,(H2,9,10,11,12)
InChIKeyLJZJIMRIOGODSV-UHFFFAOYSA-N
MW183.24 g/mol
LogP0.08
Rot. Bonds

About 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-4-one

2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 24903892) has the molecular formula C7H9N3OS and a molecular weight of 183.24 g/mol. Its IUPAC name is 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID24903892
Molecular FormulaC7H9N3OS
Molecular Weight183.24 g/mol
Exact Mass183.05
IUPAC Name2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CNCC2
InChIInChI=1S/C7H9N3OS/c11-6-4-3-8-2-1-5(4)9-7(12)10-6/h8H,1-3H2,(H2,9,10,11,12)
InChIKeyLJZJIMRIOGODSV-UHFFFAOYSA-N
XLogP0.08
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-4-one (CID 24903892) is 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CNCC2.
What is the InChIKey of 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LJZJIMRIOGODSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3OS/c11-6-4-3-8-2-1-5(4)9-7(12)10-6/h8H,1-3H2,(H2,9,10,11,12).
What are the key properties of 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-4-one?
2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 183.24 g/mol, XLogP of 0.08, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24903892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).