4-(4-chlorophenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione

C16H12ClNS2 — CID 3275490

IUPAC4-(4-chlorophenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione
SMILESS=C1NC(c2ccc(Cl)cc2)=CC(c2ccccc2)S1
InChIInChI=1S/C16H12ClNS2/c17-13-8-6-11(7-9-13)14-10-15(20-16(19)18-14)12-4-2-1-3-5-12/h1-10,15H,(H,18,19)
InChIKeyGWUDDDPKJCOCDC-UHFFFAOYSA-N
MW317.87 g/mol
LogP5.04
Rot. Bonds2

About 4-(4-chlorophenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione

4-(4-chlorophenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione (PubChem CID 3275490) has the molecular formula C16H12ClNS2 and a molecular weight of 317.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione
PubChem CID3275490
Molecular FormulaC16H12ClNS2
Molecular Weight317.87 g/mol
Exact Mass317.01
IUPAC Name4-(4-chlorophenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione
SMILESS=C1NC(c2ccc(Cl)cc2)=CC(c2ccccc2)S1
InChIInChI=1S/C16H12ClNS2/c17-13-8-6-11(7-9-13)14-10-15(20-16(19)18-14)12-4-2-1-3-5-12/h1-10,15H,(H,18,19)
InChIKeyGWUDDDPKJCOCDC-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.87
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_ene(2)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione
CID 2725886
6-(3,4-dimethoxyphenyl)-4-phenyl-3,6-dihydro-1,3-thiazine-2-thione
CID 2725888
5-(4-chlorophenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3464812
2-(2-chlorophenyl)-4-(4-chlorophenyl)-8-methyl-2,5-dihydro-1,5-benzothiazepine
CID 25146455
8-ethoxy-4-(4-fluorophenyl)-2-phenyl-2,5-dihydro-1,5-benzothiazepine
CID 10738363
2-[4-(4-chlorophenyl)phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 129197599
(7S)-7-(4-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135603089
(4S)-6-(4-chlorophenyl)-4-(3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-2-thione
CID 1234211
6-(4-chlorophenyl)-4-(4-fluorophenyl)-6H-1,3-thiazin-2-amine
CID 3604744
4-(4-chlorophenyl)-6-(4-fluorophenyl)-6H-1,3-thiazin-2-amine
CID 3740915
(4R)-6-(4-methoxyphenyl)-4-phenyl-3,4-dihydro-1H-pyrimidine-2-thione
CID 7261039
6-(4-chlorophenyl)-4-(1H-indol-3-yl)-3,4-dihydro-1H-pyrimidin-2-one
CID 25154762

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione?
The IUPAC name of 4-(4-chlorophenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione (CID 3275490) is 4-(4-chlorophenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione?
The canonical SMILES for 4-(4-chlorophenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione is S=C1NC(c2ccc(Cl)cc2)=CC(c2ccccc2)S1.
What is the InChIKey of 4-(4-chlorophenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione?
The InChIKey is GWUDDDPKJCOCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNS2/c17-13-8-6-11(7-9-13)14-10-15(20-16(19)18-14)12-4-2-1-3-5-12/h1-10,15H,(H,18,19).
What are the key properties of 4-(4-chlorophenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione?
4-(4-chlorophenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione has a molecular weight of 317.87 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione is sourced from PubChem (CID 3275490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).