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

C12H16N2S3 — CID 106477316

IUPAC2-(1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(C2CSCCS2)[nH]c2c1CCCC2
InChIInChI=1S/C12H16N2S3/c15-12-8-3-1-2-4-9(8)13-11(14-12)10-7-16-5-6-17-10/h10H,1-7H2,(H,13,14,15)
InChIKeyIKULPBLTBPJRBP-UHFFFAOYSA-N
MW284.48 g/mol
LogP3.54
Rot. Bonds1

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

2-(1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477316) has the molecular formula C12H16N2S3 and a molecular weight of 284.48 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477316
Molecular FormulaC12H16N2S3
Molecular Weight284.48 g/mol
Exact Mass284.05
IUPAC Name2-(1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(C2CSCCS2)[nH]c2c1CCCC2
InChIInChI=1S/C12H16N2S3/c15-12-8-3-1-2-4-9(8)13-11(14-12)10-7-16-5-6-17-10/h10H,1-7H2,(H,13,14,15)
InChIKeyIKULPBLTBPJRBP-UHFFFAOYSA-N
XLogP3.54
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.48
LogP ≤ 53.54
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-(1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477316) is 2-(1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is S=c1nc(C2CSCCS2)[nH]c2c1CCCC2.
What is the InChIKey of 2-(1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is IKULPBLTBPJRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S3/c15-12-8-3-1-2-4-9(8)13-11(14-12)10-7-16-5-6-17-10/h10H,1-7H2,(H,13,14,15).
What are the key properties of 2-(1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 284.48 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).