2-methyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C9H12N2S — CID 17324452

IUPAC2-methyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C9H12N2S/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H2,1H3,(H,10,11,12)
InChIKeyYYEZQEKVRHXTRG-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.33
Rot. Bonds

About 2-methyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-methyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 17324452) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 2-methyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-methyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID17324452
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name2-methyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C9H12N2S/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H2,1H3,(H,10,11,12)
InChIKeyYYEZQEKVRHXTRG-UHFFFAOYSA-N
XLogP2.33
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-methyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 17324452) is 2-methyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-methyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-methyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is Cc1nc(=S)c2c([nH]1)CCCC2.
What is the InChIKey of 2-methyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is YYEZQEKVRHXTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H2,1H3,(H,10,11,12).
What are the key properties of 2-methyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-methyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 180.28 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 17324452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).