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

C11H18N3OS+ — CID 2137935

IUPAC6-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one
SMILESCCCC[NH+]1CCc2[nH]c(=S)[nH]c(=O)c2C1
InChIInChI=1S/C11H17N3OS/c1-2-3-5-14-6-4-9-8(7-14)10(15)13-11(16)12-9/h2-7H2,1H3,(H2,12,13,15,16)/p+1
InChIKeyPFVFVDWQRIMZSF-UHFFFAOYSA-O
MW240.35 g/mol
LogP0.17
Rot. Bonds3

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

6-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one (PubChem CID 2137935) has the molecular formula C11H18N3OS+ and a molecular weight of 240.35 g/mol. Its IUPAC name is 6-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one.

Molecular Properties

Compound Name6-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one
PubChem CID2137935
Molecular FormulaC11H18N3OS+
Molecular Weight240.35 g/mol
Exact Mass240.12
IUPAC Name6-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one
SMILESCCCC[NH+]1CCc2[nH]c(=S)[nH]c(=O)c2C1
InChIInChI=1S/C11H17N3OS/c1-2-3-5-14-6-4-9-8(7-14)10(15)13-11(16)12-9/h2-7H2,1H3,(H2,12,13,15,16)/p+1
InChIKeyPFVFVDWQRIMZSF-UHFFFAOYSA-O
XLogP0.17
TPSA53.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 50.17
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-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
The IUPAC name of 6-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one (CID 2137935) is 6-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one.
What is the SMILES notation for 6-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
The canonical SMILES for 6-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one is CCCC[NH+]1CCc2[nH]c(=S)[nH]c(=O)c2C1.
What is the InChIKey of 6-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
The InChIKey is PFVFVDWQRIMZSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17N3OS/c1-2-3-5-14-6-4-9-8(7-14)10(15)13-11(16)12-9/h2-7H2,1H3,(H2,12,13,15,16)/p+1.
What are the key properties of 6-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
6-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one has a molecular weight of 240.35 g/mol, XLogP of 0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one is sourced from PubChem (CID 2137935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).