9-methyl-4-(4-methylphenyl)-1H-pyrido[3,2-c]cinnoline-2-thione

C19H15N3S — CID 101000629

IUPAC9-methyl-4-(4-methylphenyl)-1H-pyrido[3,2-c]cinnoline-2-thione
SMILESCc1ccc(-c2cc(=S)[nH]c3c2nnc2ccc(C)cc23)cc1
InChIInChI=1S/C19H15N3S/c1-11-3-6-13(7-4-11)14-10-17(23)20-18-15-9-12(2)5-8-16(15)21-22-19(14)18/h3-10H,1-2H3,(H,20,23)
InChIKeyXKYCUVROKJRXTQ-UHFFFAOYSA-N
MW317.42 g/mol
LogP5.12
Rot. Bonds1

About 9-methyl-4-(4-methylphenyl)-1H-pyrido[3,2-c]cinnoline-2-thione

9-methyl-4-(4-methylphenyl)-1H-pyrido[3,2-c]cinnoline-2-thione (PubChem CID 101000629) has the molecular formula C19H15N3S and a molecular weight of 317.42 g/mol. Its IUPAC name is 9-methyl-4-(4-methylphenyl)-1H-pyrido[3,2-c]cinnoline-2-thione.

Molecular Properties

Compound Name9-methyl-4-(4-methylphenyl)-1H-pyrido[3,2-c]cinnoline-2-thione
PubChem CID101000629
Molecular FormulaC19H15N3S
Molecular Weight317.42 g/mol
Exact Mass317.10
IUPAC Name9-methyl-4-(4-methylphenyl)-1H-pyrido[3,2-c]cinnoline-2-thione
SMILESCc1ccc(-c2cc(=S)[nH]c3c2nnc2ccc(C)cc23)cc1
InChIInChI=1S/C19H15N3S/c1-11-3-6-13(7-4-11)14-10-17(23)20-18-15-9-12(2)5-8-16(15)21-22-19(14)18/h3-10H,1-2H3,(H,20,23)
InChIKeyXKYCUVROKJRXTQ-UHFFFAOYSA-N
XLogP5.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.42
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-4-(4-methylphenyl)-1H-pyrido[3,2-c]cinnoline-2-thione?
The IUPAC name of 9-methyl-4-(4-methylphenyl)-1H-pyrido[3,2-c]cinnoline-2-thione (CID 101000629) is 9-methyl-4-(4-methylphenyl)-1H-pyrido[3,2-c]cinnoline-2-thione.
What is the SMILES notation for 9-methyl-4-(4-methylphenyl)-1H-pyrido[3,2-c]cinnoline-2-thione?
The canonical SMILES for 9-methyl-4-(4-methylphenyl)-1H-pyrido[3,2-c]cinnoline-2-thione is Cc1ccc(-c2cc(=S)[nH]c3c2nnc2ccc(C)cc23)cc1.
What is the InChIKey of 9-methyl-4-(4-methylphenyl)-1H-pyrido[3,2-c]cinnoline-2-thione?
The InChIKey is XKYCUVROKJRXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3S/c1-11-3-6-13(7-4-11)14-10-17(23)20-18-15-9-12(2)5-8-16(15)21-22-19(14)18/h3-10H,1-2H3,(H,20,23).
What are the key properties of 9-methyl-4-(4-methylphenyl)-1H-pyrido[3,2-c]cinnoline-2-thione?
9-methyl-4-(4-methylphenyl)-1H-pyrido[3,2-c]cinnoline-2-thione has a molecular weight of 317.42 g/mol, XLogP of 5.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4-(4-methylphenyl)-1H-pyrido[3,2-c]cinnoline-2-thione is sourced from PubChem (CID 101000629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).