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

C12H14N4S — CID 106477114

IUPAC2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCn1ccc(-c2nc(=S)c3c([nH]2)CCCC3)n1
InChIInChI=1S/C12H14N4S/c1-16-7-6-10(15-16)11-13-9-5-3-2-4-8(9)12(17)14-11/h6-7H,2-5H2,1H3,(H,13,14,17)
InChIKeyYGHFXFCTUUFDSV-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.42
Rot. Bonds1

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

2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477114) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477114
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCn1ccc(-c2nc(=S)c3c([nH]2)CCCC3)n1
InChIInChI=1S/C12H14N4S/c1-16-7-6-10(15-16)11-13-9-5-3-2-4-8(9)12(17)14-11/h6-7H,2-5H2,1H3,(H,13,14,17)
InChIKeyYGHFXFCTUUFDSV-UHFFFAOYSA-N
XLogP2.42
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477114) is 2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is Cn1ccc(-c2nc(=S)c3c([nH]2)CCCC3)n1.
What is the InChIKey of 2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is YGHFXFCTUUFDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-16-7-6-10(15-16)11-13-9-5-3-2-4-8(9)12(17)14-11/h6-7H,2-5H2,1H3,(H,13,14,17).
What are the key properties of 2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 246.34 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).