2-methyl-1H-quinazoline-4-thione

C9H8N2S — CID 727351

IUPAC2-methyl-1H-quinazoline-4-thione
SMILESCc1nc(=S)c2ccccc2[nH]1
InChIInChI=1S/C9H8N2S/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H,1H3,(H,10,11,12)
InChIKeyMPFMDBDLIURSOD-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.60
Rot. Bonds

About 2-methyl-1H-quinazoline-4-thione

2-methyl-1H-quinazoline-4-thione (PubChem CID 727351) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-methyl-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-methyl-1H-quinazoline-4-thione
PubChem CID727351
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name2-methyl-1H-quinazoline-4-thione
SMILESCc1nc(=S)c2ccccc2[nH]1
InChIInChI=1S/C9H8N2S/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H,1H3,(H,10,11,12)
InChIKeyMPFMDBDLIURSOD-UHFFFAOYSA-N
XLogP2.60
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.60
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

Di-o-tolylguanidine
CID 7333
4-Quinolinethiol, 2-methyl-
CID 940263
2-(Trifluoromethyl)quinazoline-4-thiol
CID 2560383
4-Quinazolinethiol
CID 736090
4-Methyl-quinoline-2-thiol
CID 722350
1,4-Dihydro-quinazolin-2-ylamine monohydrobromide
CID 45263885
2-methyl-1H-perimidine
CID 750290
2-Phenylquinazoline-4(1H)-thione
CID 838258
2-(Propan-2-yl)-3,4-dihydroquinazoline-4-thione
CID 1085715
2-Benzyl-4-quinazolinethiol
CID 806173
2-Cyclopropylquinazoline-4-thiol
CID 977351
2-Ethyl-3,4-dihydroquinazoline-4-thione
CID 1445344

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1H-quinazoline-4-thione?
The IUPAC name of 2-methyl-1H-quinazoline-4-thione (CID 727351) is 2-methyl-1H-quinazoline-4-thione.
What is the SMILES notation for 2-methyl-1H-quinazoline-4-thione?
The canonical SMILES for 2-methyl-1H-quinazoline-4-thione is Cc1nc(=S)c2ccccc2[nH]1.
What is the InChIKey of 2-methyl-1H-quinazoline-4-thione?
The InChIKey is MPFMDBDLIURSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H,1H3,(H,10,11,12).
What are the key properties of 2-methyl-1H-quinazoline-4-thione?
2-methyl-1H-quinazoline-4-thione has a molecular weight of 176.24 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1H-quinazoline-4-thione is sourced from PubChem (CID 727351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).