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

C13H14N4S — CID 106477174

IUPAC2-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCc1nccc(-c2nc(=S)c3c([nH]2)CCCC3)n1
InChIInChI=1S/C13H14N4S/c1-8-14-7-6-11(15-8)12-16-10-5-3-2-4-9(10)13(18)17-12/h6-7H,2-5H2,1H3,(H,16,17,18)
InChIKeyMSOWMLPFYNLXJF-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.78
Rot. Bonds1

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

2-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477174) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477174
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name2-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCc1nccc(-c2nc(=S)c3c([nH]2)CCCC3)n1
InChIInChI=1S/C13H14N4S/c1-8-14-7-6-11(15-8)12-16-10-5-3-2-4-9(10)13(18)17-12/h6-7H,2-5H2,1H3,(H,16,17,18)
InChIKeyMSOWMLPFYNLXJF-UHFFFAOYSA-N
XLogP2.78
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.78
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-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477174) is 2-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is Cc1nccc(-c2nc(=S)c3c([nH]2)CCCC3)n1.
What is the InChIKey of 2-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is MSOWMLPFYNLXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-8-14-7-6-11(15-8)12-16-10-5-3-2-4-9(10)13(18)17-12/h6-7H,2-5H2,1H3,(H,16,17,18).
What are the key properties of 2-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 258.35 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).