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

C12H18N2S — CID 106477083

IUPAC2-tert-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCC(C)(C)c1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C12H18N2S/c1-12(2,3)11-13-9-7-5-4-6-8(9)10(15)14-11/h4-7H2,1-3H3,(H,13,14,15)
InChIKeyQBSQYXSPYSXURN-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.32
Rot. Bonds

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

2-tert-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477083) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 2-tert-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-tert-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477083
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name2-tert-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCC(C)(C)c1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C12H18N2S/c1-12(2,3)11-13-9-7-5-4-6-8(9)10(15)14-11/h4-7H2,1-3H3,(H,13,14,15)
InChIKeyQBSQYXSPYSXURN-UHFFFAOYSA-N
XLogP3.32
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.32
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

2-Methyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 7541200
quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-2-methyl-
CID 17324452
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477108
2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477133
Ethane;2-methyl-1,4,5,6,7,8-hexahydroquinazoline
CID 91507278
2-tert-butyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476826
5-ethyl-6-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106476844
2-cyclohexyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476932
2-butyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106477030
2-cyclopentyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477078
2-(4-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477084
2-propyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477104

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-tert-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477083) is 2-tert-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-tert-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-tert-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CC(C)(C)c1nc(=S)c2c([nH]1)CCCC2.
What is the InChIKey of 2-tert-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is QBSQYXSPYSXURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-12(2,3)11-13-9-7-5-4-6-8(9)10(15)14-11/h4-7H2,1-3H3,(H,13,14,15).
What are the key properties of 2-tert-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-tert-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 222.36 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).