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

C18H17N3O2S — CID 3242074

IUPAC5-(4-methylphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(C2C3=C(CCCC3=O)Nc3[nH]c(=S)[nH]c(=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/h5-8,13H,2-4H2,1H3,(H3,19,20,21,23,24)
InChIKeyKVBNCHUGNQKTGA-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.31
Rot. Bonds1

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

5-(4-methylphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 3242074) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(4-methylphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID3242074
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name5-(4-methylphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(C2C3=C(CCCC3=O)Nc3[nH]c(=S)[nH]c(=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/h5-8,13H,2-4H2,1H3,(H3,19,20,21,23,24)
InChIKeyKVBNCHUGNQKTGA-UHFFFAOYSA-N
XLogP3.31
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(4-methylphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

5-Benzyl-6-methylthiouracil
CID 697326
8,8-Dimethyl-5-phenyl-2-thioxo-1,3,5,7,8,9,10-heptahydropyrimidino[4,5-b]quino line-4,6-dione
CID 2815112
5-(4-Bromophenyl)-2-sulfanylidene-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-B]quinoline-4,6-dione
CID 3238807
2-Mercapto-6-methyl-5-(4-methylbenzyl)pyrimidin-4-ol
CID 2725676
3,3,6,6-Tetramethyl-9-p-tolyl-3,4,6,7,9,10-hexahydro-2H,5H-acridine-1,8-dione
CID 985441
8,8-Dimethyl-5-(4-methylphenyl)-2-sulfanylidene-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-B]quinoline-4,6-dione
CID 3239535
5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione
CID 18866915
(9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one
CID 44123750
2-(ethylsulfanyl)-5-(4-methylphenyl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,7H)-dione
CID 135439735
13-Ethyl-8-(4-methylphenyl)-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
CID 137654718
5-(4-fluorophenyl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione
CID 2920261
1,3,8,8-tetramethyl-5-(4-methylphenyl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione
CID 4891952

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(4-methylphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 3242074) is 5-(4-methylphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(4-methylphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(4-methylphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is Cc1ccc(C2C3=C(CCCC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)cc1.
What is the InChIKey of 5-(4-methylphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is KVBNCHUGNQKTGA-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/h5-8,13H,2-4H2,1H3,(H3,19,20,21,23,24).
What are the key properties of 5-(4-methylphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
5-(4-methylphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 339.42 g/mol, XLogP of 3.31, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 3242074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).