5-methyl-1H-pyrimido[4,5-b]quinoline-2-thione

C12H9N3S — CID 10577431

IUPAC5-methyl-1H-pyrimido[4,5-b]quinoline-2-thione
SMILESCc1c2ccccc2nc2[nH]c(=S)ncc12
InChIInChI=1S/C12H9N3S/c1-7-8-4-2-3-5-10(8)14-11-9(7)6-13-12(16)15-11/h2-6H,1H3,(H,13,14,15,16)
InChIKeyDQCIKTOLMJQMKS-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.15
Rot. Bonds

About 5-methyl-1H-pyrimido[4,5-b]quinoline-2-thione

5-methyl-1H-pyrimido[4,5-b]quinoline-2-thione (PubChem CID 10577431) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 5-methyl-1H-pyrimido[4,5-b]quinoline-2-thione.

Molecular Properties

Compound Name5-methyl-1H-pyrimido[4,5-b]quinoline-2-thione
PubChem CID10577431
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name5-methyl-1H-pyrimido[4,5-b]quinoline-2-thione
SMILESCc1c2ccccc2nc2[nH]c(=S)ncc12
InChIInChI=1S/C12H9N3S/c1-7-8-4-2-3-5-10(8)14-11-9(7)6-13-12(16)15-11/h2-6H,1H3,(H,13,14,15,16)
InChIKeyDQCIKTOLMJQMKS-UHFFFAOYSA-N
XLogP3.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

11-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]quinoline
CID 3044001
2,4-dimethylquinoline-3-carbohydrazide
CID 3811999
3,4,9-trimethylacridine
CID 58813802
11-methyl-8,9-didehydro-7,10-dihydro-6H-cyclohepta[b]quinoline
CID 143904669
2,9-dimethyl-2,3-dihydro-1H-cyclopenta[b]quinoline
CID 58351930
11-methyl-6H-indolo[2,3-b][1,6]naphthyridine
CID 10776002
(4-methylphenyl)mercury(1+);5-methylpyrimido[4,5-b]quinoline-2-thiolate
CID 15968632
6-methyl-5-phenyldiazenyl-1H-pyrimidine-2-thione
CID 136815031
N-[(4-fluorophenyl)methyl]-2,4-dimethylquinoline-3-carboxamide
CID 9046354
1-(3-hydroxy-4-methylquinolin-2-yl)ethanone
CID 134989412
potassium;hydride;hydron;1H-quinazoline-2-thione
CID 174528479
5-hydroxy-1H-quinazoline-2-thione
CID 156598302

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1H-pyrimido[4,5-b]quinoline-2-thione?
The IUPAC name of 5-methyl-1H-pyrimido[4,5-b]quinoline-2-thione (CID 10577431) is 5-methyl-1H-pyrimido[4,5-b]quinoline-2-thione.
What is the SMILES notation for 5-methyl-1H-pyrimido[4,5-b]quinoline-2-thione?
The canonical SMILES for 5-methyl-1H-pyrimido[4,5-b]quinoline-2-thione is Cc1c2ccccc2nc2[nH]c(=S)ncc12.
What is the InChIKey of 5-methyl-1H-pyrimido[4,5-b]quinoline-2-thione?
The InChIKey is DQCIKTOLMJQMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c1-7-8-4-2-3-5-10(8)14-11-9(7)6-13-12(16)15-11/h2-6H,1H3,(H,13,14,15,16).
What are the key properties of 5-methyl-1H-pyrimido[4,5-b]quinoline-2-thione?
5-methyl-1H-pyrimido[4,5-b]quinoline-2-thione has a molecular weight of 227.29 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-pyrimido[4,5-b]quinoline-2-thione is sourced from PubChem (CID 10577431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).