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

C11H16N2S — CID 106477127

IUPAC2-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCC(C)c1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C11H16N2S/c1-7(2)10-12-9-6-4-3-5-8(9)11(14)13-10/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyGXZRYVBIEMGJAA-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.14
Rot. Bonds1

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

2-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477127) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477127
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name2-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCC(C)c1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C11H16N2S/c1-7(2)10-12-9-6-4-3-5-8(9)11(14)13-10/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyGXZRYVBIEMGJAA-UHFFFAOYSA-N
XLogP3.14
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.14
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
2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 114217014
2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 114217016
2-Methyl-1,4,5,6,7,8-hexahydroquinazoline
CID 18740813
Ethane;2-methyl-1,4,5,6,7,8-hexahydroquinazoline
CID 91507278
5-methyl-2,6-di(propan-2-yl)-1H-pyrimidine-4-thione
CID 106517865
5-Ethyl-2-isopropyl-6-methyl-pyrimidine-4-thiol
CID 94077028
6-Ethyl-2-isopropyl-5-methyl-pyrimidine-4-thiol
CID 94077030
2,5-diethyl-6-methyl-1H-pyrimidine-4-thione
CID 94077050

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477127) is 2-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CC(C)c1nc(=S)c2c([nH]1)CCCC2.
What is the InChIKey of 2-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is GXZRYVBIEMGJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-7(2)10-12-9-6-4-3-5-8(9)11(14)13-10/h7H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of 2-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 208.33 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).