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

C18H20N2S3 — CID 5175637

IUPAC8-(1,3-dithian-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESS=C1NC2=C(CCCC2=C2SCCCS2)C(c2ccccc2)N1
InChIInChI=1S/C18H20N2S3/c21-18-19-15(12-6-2-1-3-7-12)13-8-4-9-14(16(13)20-18)17-22-10-5-11-23-17/h1-3,6-7,15H,4-5,8-11H2,(H2,19,20,21)
InChIKeyJWZHTJMCSZBAJI-UHFFFAOYSA-N
MW360.57 g/mol
LogP4.73
Rot. Bonds1

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

8-(1,3-dithian-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione (PubChem CID 5175637) has the molecular formula C18H20N2S3 and a molecular weight of 360.57 g/mol. Its IUPAC name is 8-(1,3-dithian-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione.

Molecular Properties

Compound Name8-(1,3-dithian-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
PubChem CID5175637
Molecular FormulaC18H20N2S3
Molecular Weight360.57 g/mol
Exact Mass360.08
IUPAC Name8-(1,3-dithian-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESS=C1NC2=C(CCCC2=C2SCCCS2)C(c2ccccc2)N1
InChIInChI=1S/C18H20N2S3/c21-18-19-15(12-6-2-1-3-7-12)13-8-4-9-14(16(13)20-18)17-22-10-5-11-23-17/h1-3,6-7,15H,4-5,8-11H2,(H2,19,20,21)
InChIKeyJWZHTJMCSZBAJI-UHFFFAOYSA-N
XLogP4.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 8-(1,3-dithian-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The IUPAC name of 8-(1,3-dithian-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione (CID 5175637) is 8-(1,3-dithian-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione.
What is the SMILES notation for 8-(1,3-dithian-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The canonical SMILES for 8-(1,3-dithian-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione is S=C1NC2=C(CCCC2=C2SCCCS2)C(c2ccccc2)N1.
What is the InChIKey of 8-(1,3-dithian-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The InChIKey is JWZHTJMCSZBAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S3/c21-18-19-15(12-6-2-1-3-7-12)13-8-4-9-14(16(13)20-18)17-22-10-5-11-23-17/h1-3,6-7,15H,4-5,8-11H2,(H2,19,20,21).
What are the key properties of 8-(1,3-dithian-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
8-(1,3-dithian-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione has a molecular weight of 360.57 g/mol, XLogP of 4.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-dithian-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione is sourced from PubChem (CID 5175637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).