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

C17H15NOS2 — CID 2725886

IUPAC4-(4-methoxyphenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione
SMILESCOc1ccc(C2=CC(c3ccccc3)SC(=S)N2)cc1
InChIInChI=1S/C17H15NOS2/c1-19-14-9-7-12(8-10-14)15-11-16(21-17(20)18-15)13-5-3-2-4-6-13/h2-11,16H,1H3,(H,18,20)
InChIKeyLHAIDWLVVWGJFO-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.40
Rot. Bonds3

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

4-(4-methoxyphenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione (PubChem CID 2725886) has the molecular formula C17H15NOS2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione
PubChem CID2725886
Molecular FormulaC17H15NOS2
Molecular Weight313.45 g/mol
Exact Mass313.06
IUPAC Name4-(4-methoxyphenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione
SMILESCOc1ccc(C2=CC(c3ccccc3)SC(=S)N2)cc1
InChIInChI=1S/C17H15NOS2/c1-19-14-9-7-12(8-10-14)15-11-16(21-17(20)18-15)13-5-3-2-4-6-13/h2-11,16H,1H3,(H,18,20)
InChIKeyLHAIDWLVVWGJFO-UHFFFAOYSA-N
XLogP4.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione?
The IUPAC name of 4-(4-methoxyphenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione (CID 2725886) is 4-(4-methoxyphenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione.
What is the SMILES notation for 4-(4-methoxyphenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione?
The canonical SMILES for 4-(4-methoxyphenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione is COc1ccc(C2=CC(c3ccccc3)SC(=S)N2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione?
The InChIKey is LHAIDWLVVWGJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NOS2/c1-19-14-9-7-12(8-10-14)15-11-16(21-17(20)18-15)13-5-3-2-4-6-13/h2-11,16H,1H3,(H,18,20).
What are the key properties of 4-(4-methoxyphenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione?
4-(4-methoxyphenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione has a molecular weight of 313.45 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione is sourced from PubChem (CID 2725886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).