(4-methylphenyl)mercury(1+);5-methylpyrimido[4,5-b]quinoline-2-thiolate

C19H15HgN3S — CID 15968632

IUPAC(4-methylphenyl)mercury(1+);5-methylpyrimido[4,5-b]quinoline-2-thiolate
SMILESCc1c2ccccc2nc2nc([S-])ncc12.Cc1ccc([Hg+])cc1
InChIInChI=1S/C12H9N3S.C7H7.Hg/c1-7-8-4-2-3-5-10(8)14-11-9(7)6-13-12(16)15-11;1-7-5-3-2-4-6-7;/h2-6H,1H3,(H,13,14,15,16);3-6H,1H3;/q;;+1/p-1
InChIKeyJEDJMMUGRCKELC-UHFFFAOYSA-M
MW518.01 g/mol
LogP3.56
Rot. Bonds

About (4-methylphenyl)mercury(1+);5-methylpyrimido[4,5-b]quinoline-2-thiolate

(4-methylphenyl)mercury(1+);5-methylpyrimido[4,5-b]quinoline-2-thiolate (PubChem CID 15968632) has the molecular formula C19H15HgN3S and a molecular weight of 518.01 g/mol. Its IUPAC name is (4-methylphenyl)mercury(1+);5-methylpyrimido[4,5-b]quinoline-2-thiolate.

Molecular Properties

Compound Name(4-methylphenyl)mercury(1+);5-methylpyrimido[4,5-b]quinoline-2-thiolate
PubChem CID15968632
Molecular FormulaC19H15HgN3S
Molecular Weight518.01 g/mol
Exact Mass519.07
IUPAC Name(4-methylphenyl)mercury(1+);5-methylpyrimido[4,5-b]quinoline-2-thiolate
SMILESCc1c2ccccc2nc2nc([S-])ncc12.Cc1ccc([Hg+])cc1
InChIInChI=1S/C12H9N3S.C7H7.Hg/c1-7-8-4-2-3-5-10(8)14-11-9(7)6-13-12(16)15-11;1-7-5-3-2-4-6-7;/h2-6H,1H3,(H,13,14,15,16);3-6H,1H3;/q;;+1/p-1
InChIKeyJEDJMMUGRCKELC-UHFFFAOYSA-M
XLogP3.56
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze (4-methylphenyl)mercury(1+);5-methylpyrimido[4,5-b]quinoline-2-thiolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3-(4-methylphenyl)quinoline
CID 59375945
5-methyl-1H-pyrimido[4,5-b]quinoline-2-thione
CID 10577431
9-methylselenadiazolo[4,5-b]quinoline
CID 11557837
6-(4-methylphenyl)phenanthridine
CID 10707098
3,4,9-trimethylacridine
CID 58813802
4-methyl-3-[(S)-(4-methylphenyl)sulfinyl]quinoline
CID 11991480
9-methylphenanthridine
CID 10987123
3-methyl-2-(5-methyl-2-pyridinyl)quinolin-4-amine
CID 142789194
2-chloro-4-(4-methylphenyl)quinazoline
CID 3122268
3,4-bis(4-methylphenyl)quinolin-2-amine
CID 102531411
9-[(4-methylphenyl)methyl]acridine;hydrochloride
CID 90679776
3-(4-methylphenyl)-1H-pyrazolo[4,5-c]quinoline
CID 46343695

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)mercury(1+);5-methylpyrimido[4,5-b]quinoline-2-thiolate?
The IUPAC name of (4-methylphenyl)mercury(1+);5-methylpyrimido[4,5-b]quinoline-2-thiolate (CID 15968632) is (4-methylphenyl)mercury(1+);5-methylpyrimido[4,5-b]quinoline-2-thiolate.
What is the SMILES notation for (4-methylphenyl)mercury(1+);5-methylpyrimido[4,5-b]quinoline-2-thiolate?
The canonical SMILES for (4-methylphenyl)mercury(1+);5-methylpyrimido[4,5-b]quinoline-2-thiolate is Cc1c2ccccc2nc2nc([S-])ncc12.Cc1ccc([Hg+])cc1.
What is the InChIKey of (4-methylphenyl)mercury(1+);5-methylpyrimido[4,5-b]quinoline-2-thiolate?
The InChIKey is JEDJMMUGRCKELC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9N3S.C7H7.Hg/c1-7-8-4-2-3-5-10(8)14-11-9(7)6-13-12(16)15-11;1-7-5-3-2-4-6-7;/h2-6H,1H3,(H,13,14,15,16);3-6H,1H3;/q;;+1/p-1.
What are the key properties of (4-methylphenyl)mercury(1+);5-methylpyrimido[4,5-b]quinoline-2-thiolate?
(4-methylphenyl)mercury(1+);5-methylpyrimido[4,5-b]quinoline-2-thiolate has a molecular weight of 518.01 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)mercury(1+);5-methylpyrimido[4,5-b]quinoline-2-thiolate is sourced from PubChem (CID 15968632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).