(4S,6R)-6-(4-methylphenyl)-4-phenyl-5,6-dihydro-4H-1,3-thiazin-3-ium-2-amine chloride

C17H19ClN2S — CID 139039398

IUPAC(4S,6R)-6-(4-methylphenyl)-4-phenyl-5,6-dihydro-4H-1,3-thiazin-3-ium-2-amine chloride
SMILESCc1ccc([C@H]2C[C@@H](c3ccccc3)[NH+]=C(N)S2)cc1.[Cl-]
InChIInChI=1S/C17H18N2S.ClH/c1-12-7-9-14(10-8-12)16-11-15(19-17(18)20-16)13-5-3-2-4-6-13;/h2-10,15-16H,11H2,1H3,(H2,18,19);1H/t15-,16+;/m0./s1
InChIKeyRXCOBVKPPVLUPO-IDVLALEDSA-N
MW318.87 g/mol
LogP-0.69
Rot. Bonds2

About (4S,6R)-6-(4-methylphenyl)-4-phenyl-5,6-dihydro-4H-1,3-thiazin-3-ium-2-amine chloride

(4S,6R)-6-(4-methylphenyl)-4-phenyl-5,6-dihydro-4H-1,3-thiazin-3-ium-2-amine chloride (PubChem CID 139039398) has the molecular formula C17H19ClN2S and a molecular weight of 318.87 g/mol. Its IUPAC name is (4S,6R)-6-(4-methylphenyl)-4-phenyl-5,6-dihydro-4H-1,3-thiazin-3-ium-2-amine chloride.

Molecular Properties

Compound Name(4S,6R)-6-(4-methylphenyl)-4-phenyl-5,6-dihydro-4H-1,3-thiazin-3-ium-2-amine chloride
PubChem CID139039398
Molecular FormulaC17H19ClN2S
Molecular Weight318.87 g/mol
Exact Mass318.10
IUPAC Name(4S,6R)-6-(4-methylphenyl)-4-phenyl-5,6-dihydro-4H-1,3-thiazin-3-ium-2-amine chloride
SMILESCc1ccc([C@H]2C[C@@H](c3ccccc3)[NH+]=C(N)S2)cc1.[Cl-]
InChIInChI=1S/C17H18N2S.ClH/c1-12-7-9-14(10-8-12)16-11-15(19-17(18)20-16)13-5-3-2-4-6-13;/h2-10,15-16H,11H2,1H3,(H2,18,19);1H/t15-,16+;/m0./s1
InChIKeyRXCOBVKPPVLUPO-IDVLALEDSA-N
XLogP-0.69
TPSA39.99 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4S,6R)-6-(4-methylphenyl)-4-phenyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 102385596
2-(4-methylphenyl)-5-phenylthiolane
CID 58161404
8-methyl-4-(4-methylphenyl)-2-phenyl-3,4-dihydro-2H-thiochromene
CID 3789165
2-(4-methylphenyl)-6-phenylthian-4-one
CID 3691467
(4S,6R)-4-(2-fluorophenyl)-6-(4-methylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 11566234
2-(4-methylphenyl)thiirane
CID 12013872
2-(4-methylphenyl)-3-phenyloxirane
CID 602487
(3R,5R)-8-methyl-3-(4-methylphenyl)-2-phenyl-8-azabicyclo[3.2.1]octane
CID 46878020
benzene;bis(1,4-xylene)
CID 159472747
(1S)-1-[(1S,2S)-2-(4-methylphenyl)-3-phenylcyclopropyl]ethanol
CID 134942800
1-(2,2-diphenylcyclobutyl)-4-methylbenzene
CID 175322057
4-(4-methylphenyl)-5-phenyloxolan-2-one
CID 144706058

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-(4-methylphenyl)-4-phenyl-5,6-dihydro-4H-1,3-thiazin-3-ium-2-amine chloride?
The IUPAC name of (4S,6R)-6-(4-methylphenyl)-4-phenyl-5,6-dihydro-4H-1,3-thiazin-3-ium-2-amine chloride (CID 139039398) is (4S,6R)-6-(4-methylphenyl)-4-phenyl-5,6-dihydro-4H-1,3-thiazin-3-ium-2-amine chloride.
What is the SMILES notation for (4S,6R)-6-(4-methylphenyl)-4-phenyl-5,6-dihydro-4H-1,3-thiazin-3-ium-2-amine chloride?
The canonical SMILES for (4S,6R)-6-(4-methylphenyl)-4-phenyl-5,6-dihydro-4H-1,3-thiazin-3-ium-2-amine chloride is Cc1ccc([C@H]2C[C@@H](c3ccccc3)[NH+]=C(N)S2)cc1.[Cl-].
What is the InChIKey of (4S,6R)-6-(4-methylphenyl)-4-phenyl-5,6-dihydro-4H-1,3-thiazin-3-ium-2-amine chloride?
The InChIKey is RXCOBVKPPVLUPO-IDVLALEDSA-N. The full InChI is InChI=1S/C17H18N2S.ClH/c1-12-7-9-14(10-8-12)16-11-15(19-17(18)20-16)13-5-3-2-4-6-13;/h2-10,15-16H,11H2,1H3,(H2,18,19);1H/t15-,16+;/m0./s1.
What are the key properties of (4S,6R)-6-(4-methylphenyl)-4-phenyl-5,6-dihydro-4H-1,3-thiazin-3-ium-2-amine chloride?
(4S,6R)-6-(4-methylphenyl)-4-phenyl-5,6-dihydro-4H-1,3-thiazin-3-ium-2-amine chloride has a molecular weight of 318.87 g/mol, XLogP of -0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-(4-methylphenyl)-4-phenyl-5,6-dihydro-4H-1,3-thiazin-3-ium-2-amine chloride is sourced from PubChem (CID 139039398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).