3-benzyl-4-hydroxy-6-(2-nitrophenyl)-1,3-thiazinane-2-thione

C17H16N2O3S2 — CID 139230878

IUPAC3-benzyl-4-hydroxy-6-(2-nitrophenyl)-1,3-thiazinane-2-thione
SMILESO=[N+]([O-])c1ccccc1C1CC(O)N(Cc2ccccc2)C(=S)S1
InChIInChI=1S/C17H16N2O3S2/c20-16-10-15(13-8-4-5-9-14(13)19(21)22)24-17(23)18(16)11-12-6-2-1-3-7-12/h1-9,15-16,20H,10-11H2
InChIKeyLTBXYPDHSBCSDN-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.88
Rot. Bonds4

About 3-benzyl-4-hydroxy-6-(2-nitrophenyl)-1,3-thiazinane-2-thione

3-benzyl-4-hydroxy-6-(2-nitrophenyl)-1,3-thiazinane-2-thione (PubChem CID 139230878) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-benzyl-4-hydroxy-6-(2-nitrophenyl)-1,3-thiazinane-2-thione.

Molecular Properties

Compound Name3-benzyl-4-hydroxy-6-(2-nitrophenyl)-1,3-thiazinane-2-thione
PubChem CID139230878
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name3-benzyl-4-hydroxy-6-(2-nitrophenyl)-1,3-thiazinane-2-thione
SMILESO=[N+]([O-])c1ccccc1C1CC(O)N(Cc2ccccc2)C(=S)S1
InChIInChI=1S/C17H16N2O3S2/c20-16-10-15(13-8-4-5-9-14(13)19(21)22)24-17(23)18(16)11-12-6-2-1-3-7-12/h1-9,15-16,20H,10-11H2
InChIKeyLTBXYPDHSBCSDN-UHFFFAOYSA-N
XLogP3.88
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-hydroxy-6-(2-nitrophenyl)-1,3-thiazinane-2-thione?
The IUPAC name of 3-benzyl-4-hydroxy-6-(2-nitrophenyl)-1,3-thiazinane-2-thione (CID 139230878) is 3-benzyl-4-hydroxy-6-(2-nitrophenyl)-1,3-thiazinane-2-thione.
What is the SMILES notation for 3-benzyl-4-hydroxy-6-(2-nitrophenyl)-1,3-thiazinane-2-thione?
The canonical SMILES for 3-benzyl-4-hydroxy-6-(2-nitrophenyl)-1,3-thiazinane-2-thione is O=[N+]([O-])c1ccccc1C1CC(O)N(Cc2ccccc2)C(=S)S1.
What is the InChIKey of 3-benzyl-4-hydroxy-6-(2-nitrophenyl)-1,3-thiazinane-2-thione?
The InChIKey is LTBXYPDHSBCSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c20-16-10-15(13-8-4-5-9-14(13)19(21)22)24-17(23)18(16)11-12-6-2-1-3-7-12/h1-9,15-16,20H,10-11H2.
What are the key properties of 3-benzyl-4-hydroxy-6-(2-nitrophenyl)-1,3-thiazinane-2-thione?
3-benzyl-4-hydroxy-6-(2-nitrophenyl)-1,3-thiazinane-2-thione has a molecular weight of 360.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-hydroxy-6-(2-nitrophenyl)-1,3-thiazinane-2-thione is sourced from PubChem (CID 139230878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).