8-(1,3-dithiolan-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione

C17H18N2S3 — CID 4161052

IUPAC8-(1,3-dithiolan-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESS=C1NC2=C(CCCC2=C2SCCS2)C(c2ccccc2)N1
InChIInChI=1S/C17H18N2S3/c20-17-18-14(11-5-2-1-3-6-11)12-7-4-8-13(15(12)19-17)16-21-9-10-22-16/h1-3,5-6,14H,4,7-10H2,(H2,18,19,20)
InChIKeyFESZHHIGUGMBHK-UHFFFAOYSA-N
MW346.55 g/mol
LogP4.34
Rot. Bonds1

About 8-(1,3-dithiolan-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione

8-(1,3-dithiolan-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione (PubChem CID 4161052) has the molecular formula C17H18N2S3 and a molecular weight of 346.55 g/mol. Its IUPAC name is 8-(1,3-dithiolan-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione.

Molecular Properties

Compound Name8-(1,3-dithiolan-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
PubChem CID4161052
Molecular FormulaC17H18N2S3
Molecular Weight346.55 g/mol
Exact Mass346.06
IUPAC Name8-(1,3-dithiolan-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESS=C1NC2=C(CCCC2=C2SCCS2)C(c2ccccc2)N1
InChIInChI=1S/C17H18N2S3/c20-17-18-14(11-5-2-1-3-6-11)12-7-4-8-13(15(12)19-17)16-21-9-10-22-16/h1-3,5-6,14H,4,7-10H2,(H2,18,19,20)
InChIKeyFESZHHIGUGMBHK-UHFFFAOYSA-N
XLogP4.34
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.55
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-(1,3-dithiolan-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-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 8-(1,3-dithiolan-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The IUPAC name of 8-(1,3-dithiolan-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione (CID 4161052) is 8-(1,3-dithiolan-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione.
What is the SMILES notation for 8-(1,3-dithiolan-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The canonical SMILES for 8-(1,3-dithiolan-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione is S=C1NC2=C(CCCC2=C2SCCS2)C(c2ccccc2)N1.
What is the InChIKey of 8-(1,3-dithiolan-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The InChIKey is FESZHHIGUGMBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S3/c20-17-18-14(11-5-2-1-3-6-11)12-7-4-8-13(15(12)19-17)16-21-9-10-22-16/h1-3,5-6,14H,4,7-10H2,(H2,18,19,20).
What are the key properties of 8-(1,3-dithiolan-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
8-(1,3-dithiolan-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione has a molecular weight of 346.55 g/mol, XLogP of 4.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-dithiolan-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione is sourced from PubChem (CID 4161052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).