8-chloro-5-methyl-1H-quinazoline-4-thione

C9H7ClN2S — CID 106505701

IUPAC8-chloro-5-methyl-1H-quinazoline-4-thione
SMILESCc1ccc(Cl)c2[nH]cnc(=S)c12
InChIInChI=1S/C9H7ClN2S/c1-5-2-3-6(10)8-7(5)9(13)12-4-11-8/h2-4H,1H3,(H,11,12,13)
InChIKeyCUMVOWVGOTYWST-UHFFFAOYSA-N
MW210.69 g/mol
LogP3.25
Rot. Bonds

About 8-chloro-5-methyl-1H-quinazoline-4-thione

8-chloro-5-methyl-1H-quinazoline-4-thione (PubChem CID 106505701) has the molecular formula C9H7ClN2S and a molecular weight of 210.69 g/mol. Its IUPAC name is 8-chloro-5-methyl-1H-quinazoline-4-thione.

Molecular Properties

Compound Name8-chloro-5-methyl-1H-quinazoline-4-thione
PubChem CID106505701
Molecular FormulaC9H7ClN2S
Molecular Weight210.69 g/mol
Exact Mass210.00
IUPAC Name8-chloro-5-methyl-1H-quinazoline-4-thione
SMILESCc1ccc(Cl)c2[nH]cnc(=S)c12
InChIInChI=1S/C9H7ClN2S/c1-5-2-3-6(10)8-7(5)9(13)12-4-11-8/h2-4H,1H3,(H,11,12,13)
InChIKeyCUMVOWVGOTYWST-UHFFFAOYSA-N
XLogP3.25
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.69
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,8-dichloro-1H-quinazoline-4-thione
CID 107051749
8-chloro-5-methyl-3H-quinazolin-4-one
CID 136862978
8-chloro-3-iodo-5-methyl-1H-quinolin-4-one
CID 107627877
(7-chloro-4-methyl-1H-indol-3-yl) thiohypofluorite
CID 143230961
5-chloro-8-methyl-3H-quinazolin-4-one
CID 136922473
3-bromo-8-chloro-5-methyl-1H-quinolin-4-one
CID 107627876
3,7-dihydropurine-6-thione;platinum
CID 71358741
5-chloro-8-methyl-1H-quinoline-4-thione
CID 50877749
5,8-dichloro-2-methyl-1H-quinazoline-4-thione
CID 107051744
5-methyl-6-(2-methylphenyl)-1H-pyrimidine-4-thione
CID 106514473
7-chloro-3-methyl-1H-indol-4-ol
CID 131972082
7-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione
CID 95915720

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-methyl-1H-quinazoline-4-thione?
The IUPAC name of 8-chloro-5-methyl-1H-quinazoline-4-thione (CID 106505701) is 8-chloro-5-methyl-1H-quinazoline-4-thione.
What is the SMILES notation for 8-chloro-5-methyl-1H-quinazoline-4-thione?
The canonical SMILES for 8-chloro-5-methyl-1H-quinazoline-4-thione is Cc1ccc(Cl)c2[nH]cnc(=S)c12.
What is the InChIKey of 8-chloro-5-methyl-1H-quinazoline-4-thione?
The InChIKey is CUMVOWVGOTYWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2S/c1-5-2-3-6(10)8-7(5)9(13)12-4-11-8/h2-4H,1H3,(H,11,12,13).
What are the key properties of 8-chloro-5-methyl-1H-quinazoline-4-thione?
8-chloro-5-methyl-1H-quinazoline-4-thione has a molecular weight of 210.69 g/mol, XLogP of 3.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-methyl-1H-quinazoline-4-thione is sourced from PubChem (CID 106505701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).