2-(3-methylbutyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C13H20N2S — CID 106477109

IUPAC2-(3-methylbutyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCC(C)CCc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C13H20N2S/c1-9(2)7-8-12-14-11-6-4-3-5-10(11)13(16)15-12/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyBMQNTWFHHSCLRO-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.61
Rot. Bonds3

About 2-(3-methylbutyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-(3-methylbutyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477109) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-(3-methylbutyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(3-methylbutyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477109
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name2-(3-methylbutyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCC(C)CCc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C13H20N2S/c1-9(2)7-8-12-14-11-6-4-3-5-10(11)13(16)15-12/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyBMQNTWFHHSCLRO-UHFFFAOYSA-N
XLogP3.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.61
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

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
2,6,7-Trimethyl-1,4,5,6,7,8-hexahydroquinazoline
CID 53948556
3,7,8-Trimethyl-3,4,5,5a,6,9-hexahydropyrido[2,3-b][1,8]naphthyridin-2-amine
CID 90961072
(7R)-2,4,4,7-tetramethyl-5,6,7,8-tetrahydro-1H-quinazoline
CID 21793392
5-Ethyl-2-isopropyl-6-methyl-pyrimidine-4-thiol
CID 94077028
2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475050
2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475073
2-cyclohexyl-6-propyl-1H-pyrimidine-4-thione
CID 106475149

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(3-methylbutyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477109) is 2-(3-methylbutyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(3-methylbutyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(3-methylbutyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CC(C)CCc1nc(=S)c2c([nH]1)CCCC2.
What is the InChIKey of 2-(3-methylbutyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is BMQNTWFHHSCLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-9(2)7-8-12-14-11-6-4-3-5-10(11)13(16)15-12/h9H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(3-methylbutyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(3-methylbutyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 236.38 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).