2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C13H20N2S2 — CID 106477193

IUPAC2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCC(C)(C)SCc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C13H20N2S2/c1-13(2,3)17-8-11-14-10-7-5-4-6-9(10)12(16)15-11/h4-8H2,1-3H3,(H,14,15,16)
InChIKeyDOJMTSATEYZXID-UHFFFAOYSA-N
MW268.45 g/mol
LogP4.05
Rot. Bonds2

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

2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477193) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477193
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCC(C)(C)SCc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C13H20N2S2/c1-13(2,3)17-8-11-14-10-7-5-4-6-9(10)12(16)15-11/h4-8H2,1-3H3,(H,14,15,16)
InChIKeyDOJMTSATEYZXID-UHFFFAOYSA-N
XLogP4.05
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477193) is 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CC(C)(C)SCc1nc(=S)c2c([nH]1)CCCC2.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is DOJMTSATEYZXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S2/c1-13(2,3)17-8-11-14-10-7-5-4-6-9(10)12(16)15-11/h4-8H2,1-3H3,(H,14,15,16).
What are the key properties of 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 268.45 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).