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

C12H18N2S — CID 106477279

IUPAC2-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCCCCc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C12H18N2S/c1-2-3-8-11-13-10-7-5-4-6-9(10)12(15)14-11/h2-8H2,1H3,(H,13,14,15)
InChIKeyZNJACRBVWVEQGN-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.36
Rot. Bonds3

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

2-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477279) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 2-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477279
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name2-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCCCCc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C12H18N2S/c1-2-3-8-11-13-10-7-5-4-6-9(10)12(15)14-11/h2-8H2,1H3,(H,13,14,15)
InChIKeyZNJACRBVWVEQGN-UHFFFAOYSA-N
XLogP3.36
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.36
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-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477279) is 2-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CCCCc1nc(=S)c2c([nH]1)CCCC2.
What is the InChIKey of 2-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is ZNJACRBVWVEQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-2-3-8-11-13-10-7-5-4-6-9(10)12(15)14-11/h2-8H2,1H3,(H,13,14,15).
What are the key properties of 2-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 222.36 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).