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

C10H16N3OS+ — CID 2150388

IUPAC6-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one
SMILESCCC[NH+]1CCc2[nH]c(=S)[nH]c(=O)c2C1
InChIInChI=1S/C10H15N3OS/c1-2-4-13-5-3-8-7(6-13)9(14)12-10(15)11-8/h2-6H2,1H3,(H2,11,12,14,15)/p+1
InChIKeyVHYQWHQRBZHKRF-UHFFFAOYSA-O
MW226.32 g/mol
LogP-0.22
Rot. Bonds2

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

6-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one (PubChem CID 2150388) has the molecular formula C10H16N3OS+ and a molecular weight of 226.32 g/mol. Its IUPAC name is 6-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one.

Molecular Properties

Compound Name6-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one
PubChem CID2150388
Molecular FormulaC10H16N3OS+
Molecular Weight226.32 g/mol
Exact Mass226.10
IUPAC Name6-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one
SMILESCCC[NH+]1CCc2[nH]c(=S)[nH]c(=O)c2C1
InChIInChI=1S/C10H15N3OS/c1-2-4-13-5-3-8-7(6-13)9(14)12-10(15)11-8/h2-6H2,1H3,(H2,11,12,14,15)/p+1
InChIKeyVHYQWHQRBZHKRF-UHFFFAOYSA-O
XLogP-0.22
TPSA53.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 6-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
The IUPAC name of 6-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one (CID 2150388) is 6-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one.
What is the SMILES notation for 6-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
The canonical SMILES for 6-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one is CCC[NH+]1CCc2[nH]c(=S)[nH]c(=O)c2C1.
What is the InChIKey of 6-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
The InChIKey is VHYQWHQRBZHKRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15N3OS/c1-2-4-13-5-3-8-7(6-13)9(14)12-10(15)11-8/h2-6H2,1H3,(H2,11,12,14,15)/p+1.
What are the key properties of 6-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
6-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one has a molecular weight of 226.32 g/mol, XLogP of -0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one is sourced from PubChem (CID 2150388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).