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

C13H18N2S3 — CID 106477094

IUPAC2-(3-methyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCC1SCCSC1c1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C13H18N2S3/c1-8-11(18-7-6-17-8)12-14-10-5-3-2-4-9(10)13(16)15-12/h8,11H,2-7H2,1H3,(H,14,15,16)
InChIKeyXMZXOQBKNYJFGS-UHFFFAOYSA-N
MW298.50 g/mol
LogP3.93
Rot. Bonds1

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

2-(3-methyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477094) has the molecular formula C13H18N2S3 and a molecular weight of 298.50 g/mol. Its IUPAC name is 2-(3-methyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(3-methyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477094
Molecular FormulaC13H18N2S3
Molecular Weight298.50 g/mol
Exact Mass298.06
IUPAC Name2-(3-methyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCC1SCCSC1c1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C13H18N2S3/c1-8-11(18-7-6-17-8)12-14-10-5-3-2-4-9(10)13(16)15-12/h8,11H,2-7H2,1H3,(H,14,15,16)
InChIKeyXMZXOQBKNYJFGS-UHFFFAOYSA-N
XLogP3.93
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.93
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-(3-methyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(3-methyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477094) is 2-(3-methyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(3-methyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(3-methyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CC1SCCSC1c1nc(=S)c2c([nH]1)CCCC2.
What is the InChIKey of 2-(3-methyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is XMZXOQBKNYJFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S3/c1-8-11(18-7-6-17-8)12-14-10-5-3-2-4-9(10)13(16)15-12/h8,11H,2-7H2,1H3,(H,14,15,16).
What are the key properties of 2-(3-methyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(3-methyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 298.50 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).