5-(4-methylphenyl)-2-sulfanylidene-1,5,5a,7,8,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C18H17N3O2S — CID 91896207

IUPAC5-(4-methylphenyl)-2-sulfanylidene-1,5,5a,7,8,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(C2c3c([nH]c(=S)[nH]c3=O)N=C3CCCC(=O)C32)cc1
InChIInChI=1S/C18H17N3O2S/c1-9-5-7-10(8-6-9)13-14-11(3-2-4-12(14)22)19-16-15(13)17(23)21-18(24)20-16/h5-8,13-14H,2-4H2,1H3,(H2,20,21,23,24)
InChIKeySYIMTEHNJUINLP-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.33
Rot. Bonds1

About 5-(4-methylphenyl)-2-sulfanylidene-1,5,5a,7,8,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione

5-(4-methylphenyl)-2-sulfanylidene-1,5,5a,7,8,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 91896207) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-sulfanylidene-1,5,5a,7,8,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(4-methylphenyl)-2-sulfanylidene-1,5,5a,7,8,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID91896207
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name5-(4-methylphenyl)-2-sulfanylidene-1,5,5a,7,8,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(C2c3c([nH]c(=S)[nH]c3=O)N=C3CCCC(=O)C32)cc1
InChIInChI=1S/C18H17N3O2S/c1-9-5-7-10(8-6-9)13-14-11(3-2-4-12(14)22)19-16-15(13)17(23)21-18(24)20-16/h5-8,13-14H,2-4H2,1H3,(H2,20,21,23,24)
InChIKeySYIMTEHNJUINLP-UHFFFAOYSA-N
XLogP3.33
TPSA78.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
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-(4-methylphenyl)-2-sulfanylidene-1,5,5a,7,8,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(4-methylphenyl)-2-sulfanylidene-1,5,5a,7,8,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 91896207) is 5-(4-methylphenyl)-2-sulfanylidene-1,5,5a,7,8,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(4-methylphenyl)-2-sulfanylidene-1,5,5a,7,8,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(4-methylphenyl)-2-sulfanylidene-1,5,5a,7,8,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione is Cc1ccc(C2c3c([nH]c(=S)[nH]c3=O)N=C3CCCC(=O)C32)cc1.
What is the InChIKey of 5-(4-methylphenyl)-2-sulfanylidene-1,5,5a,7,8,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is SYIMTEHNJUINLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-9-5-7-10(8-6-9)13-14-11(3-2-4-12(14)22)19-16-15(13)17(23)21-18(24)20-16/h5-8,13-14H,2-4H2,1H3,(H2,20,21,23,24).
What are the key properties of 5-(4-methylphenyl)-2-sulfanylidene-1,5,5a,7,8,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
5-(4-methylphenyl)-2-sulfanylidene-1,5,5a,7,8,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 339.42 g/mol, XLogP of 3.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2-sulfanylidene-1,5,5a,7,8,9-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 91896207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).