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

C14H20N2S3 — CID 106477213

IUPAC2-(5,6-dimethyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCC1SCC(c2nc(=S)c3c([nH]2)CCCC3)SC1C
InChIInChI=1S/C14H20N2S3/c1-8-9(2)19-12(7-18-8)13-15-11-6-4-3-5-10(11)14(17)16-13/h8-9,12H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyNOUXDCFZTDEUBT-UHFFFAOYSA-N
MW312.53 g/mol
LogP4.32
Rot. Bonds1

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

2-(5,6-dimethyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477213) has the molecular formula C14H20N2S3 and a molecular weight of 312.53 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(5,6-dimethyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477213
Molecular FormulaC14H20N2S3
Molecular Weight312.53 g/mol
Exact Mass312.08
IUPAC Name2-(5,6-dimethyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCC1SCC(c2nc(=S)c3c([nH]2)CCCC3)SC1C
InChIInChI=1S/C14H20N2S3/c1-8-9(2)19-12(7-18-8)13-15-11-6-4-3-5-10(11)14(17)16-13/h8-9,12H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyNOUXDCFZTDEUBT-UHFFFAOYSA-N
XLogP4.32
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

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Related Compounds

6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475134
6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475392
6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475820
6-tert-butyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475895
6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476149
2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476593
5,6-dimethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476670
5-ethyl-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476835
5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476917
2-(cyclohexylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476944
2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476963
5-ethyl-6-methyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106477032

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(5,6-dimethyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477213) is 2-(5,6-dimethyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(5,6-dimethyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(5,6-dimethyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CC1SCC(c2nc(=S)c3c([nH]2)CCCC3)SC1C.
What is the InChIKey of 2-(5,6-dimethyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is NOUXDCFZTDEUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S3/c1-8-9(2)19-12(7-18-8)13-15-11-6-4-3-5-10(11)14(17)16-13/h8-9,12H,3-7H2,1-2H3,(H,15,16,17).
What are the key properties of 2-(5,6-dimethyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(5,6-dimethyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 312.53 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).