2-sulfanylidene-5,6,8,9,10,10a-hexahydro-1H-pyrimido[5,4-g]indolizin-4-one

C10H13N3OS — CID 130423805

IUPAC2-sulfanylidene-5,6,8,9,10,10a-hexahydro-1H-pyrimido[5,4-g]indolizin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CCN1CCCC21
InChIInChI=1S/C10H13N3OS/c14-9-6-3-5-13-4-1-2-7(13)8(6)11-10(15)12-9/h7H,1-5H2,(H2,11,12,14,15)
InChIKeyAFXVAVBRCMPXCU-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.13
Rot. Bonds

About 2-sulfanylidene-5,6,8,9,10,10a-hexahydro-1H-pyrimido[5,4-g]indolizin-4-one

2-sulfanylidene-5,6,8,9,10,10a-hexahydro-1H-pyrimido[5,4-g]indolizin-4-one (PubChem CID 130423805) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-sulfanylidene-5,6,8,9,10,10a-hexahydro-1H-pyrimido[5,4-g]indolizin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-5,6,8,9,10,10a-hexahydro-1H-pyrimido[5,4-g]indolizin-4-one
PubChem CID130423805
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name2-sulfanylidene-5,6,8,9,10,10a-hexahydro-1H-pyrimido[5,4-g]indolizin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CCN1CCCC21
InChIInChI=1S/C10H13N3OS/c14-9-6-3-5-13-4-1-2-7(13)8(6)11-10(15)12-9/h7H,1-5H2,(H2,11,12,14,15)
InChIKeyAFXVAVBRCMPXCU-UHFFFAOYSA-N
XLogP1.13
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.13
H-Bond Donors ≤ 52
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-5,6,8,9,10,10a-hexahydro-1H-pyrimido[5,4-g]indolizin-4-one?
The IUPAC name of 2-sulfanylidene-5,6,8,9,10,10a-hexahydro-1H-pyrimido[5,4-g]indolizin-4-one (CID 130423805) is 2-sulfanylidene-5,6,8,9,10,10a-hexahydro-1H-pyrimido[5,4-g]indolizin-4-one.
What is the SMILES notation for 2-sulfanylidene-5,6,8,9,10,10a-hexahydro-1H-pyrimido[5,4-g]indolizin-4-one?
The canonical SMILES for 2-sulfanylidene-5,6,8,9,10,10a-hexahydro-1H-pyrimido[5,4-g]indolizin-4-one is O=c1[nH]c(=S)[nH]c2c1CCN1CCCC21.
What is the InChIKey of 2-sulfanylidene-5,6,8,9,10,10a-hexahydro-1H-pyrimido[5,4-g]indolizin-4-one?
The InChIKey is AFXVAVBRCMPXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c14-9-6-3-5-13-4-1-2-7(13)8(6)11-10(15)12-9/h7H,1-5H2,(H2,11,12,14,15).
What are the key properties of 2-sulfanylidene-5,6,8,9,10,10a-hexahydro-1H-pyrimido[5,4-g]indolizin-4-one?
2-sulfanylidene-5,6,8,9,10,10a-hexahydro-1H-pyrimido[5,4-g]indolizin-4-one has a molecular weight of 223.30 g/mol, XLogP of 1.13, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5,6,8,9,10,10a-hexahydro-1H-pyrimido[5,4-g]indolizin-4-one is sourced from PubChem (CID 130423805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).