5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C17H15N3O2S — CID 4167417

IUPAC5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCCC2=C1C(c1ccccc1)c1c([nH]c(=S)[nH]c1=O)N2
InChIInChI=1S/C17H15N3O2S/c21-11-8-4-7-10-13(11)12(9-5-2-1-3-6-9)14-15(18-10)19-17(23)20-16(14)22/h1-3,5-6,12H,4,7-8H2,(H3,18,19,20,22,23)
InChIKeyUENATZURHODCQH-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.00
Rot. Bonds1

About 5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 4167417) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID4167417
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCCC2=C1C(c1ccccc1)c1c([nH]c(=S)[nH]c1=O)N2
InChIInChI=1S/C17H15N3O2S/c21-11-8-4-7-10-13(11)12(9-5-2-1-3-6-9)14-15(18-10)19-17(23)20-16(14)22/h1-3,5-6,12H,4,7-8H2,(H3,18,19,20,22,23)
InChIKeyUENATZURHODCQH-UHFFFAOYSA-N
XLogP3.00
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 4167417) is 5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is O=C1CCCC2=C1C(c1ccccc1)c1c([nH]c(=S)[nH]c1=O)N2.
What is the InChIKey of 5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is UENATZURHODCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c21-11-8-4-7-10-13(11)12(9-5-2-1-3-6-9)14-15(18-10)19-17(23)20-16(14)22/h1-3,5-6,12H,4,7-8H2,(H3,18,19,20,22,23).
What are the key properties of 5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 325.39 g/mol, XLogP of 3.00, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 4167417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).