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

C12H12N2S2 — CID 106477146

IUPAC2-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(-c2cccs2)[nH]c2c1CCCC2
InChIInChI=1S/C12H12N2S2/c15-12-8-4-1-2-5-9(8)13-11(14-12)10-6-3-7-16-10/h3,6-7H,1-2,4-5H2,(H,13,14,15)
InChIKeyRTKPBYIXTWGFFC-UHFFFAOYSA-N
MW248.38 g/mol
LogP3.75
Rot. Bonds1

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

2-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477146) has the molecular formula C12H12N2S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is 2-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477146
Molecular FormulaC12H12N2S2
Molecular Weight248.38 g/mol
Exact Mass248.04
IUPAC Name2-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(-c2cccs2)[nH]c2c1CCCC2
InChIInChI=1S/C12H12N2S2/c15-12-8-4-1-2-5-9(8)13-11(14-12)10-6-3-7-16-10/h3,6-7H,1-2,4-5H2,(H,13,14,15)
InChIKeyRTKPBYIXTWGFFC-UHFFFAOYSA-N
XLogP3.75
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477146) is 2-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is S=c1nc(-c2cccs2)[nH]c2c1CCCC2.
What is the InChIKey of 2-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is RTKPBYIXTWGFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2/c15-12-8-4-1-2-5-9(8)13-11(14-12)10-6-3-7-16-10/h3,6-7H,1-2,4-5H2,(H,13,14,15).
What are the key properties of 2-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 248.38 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).