3-methyl-N-pentyl-4H-1,3-benzothiazin-2-imine

C14H20N2S — CID 135021668

IUPAC3-methyl-N-pentyl-4H-1,3-benzothiazin-2-imine
SMILESCCCCC/N=C1\Sc2ccccc2CN1C
InChIInChI=1S/C14H20N2S/c1-3-4-7-10-15-14-16(2)11-12-8-5-6-9-13(12)17-14/h5-6,8-9H,3-4,7,10-11H2,1-2H3/b15-14-
InChIKeyWMILPAXWHOWTGQ-PFONDFGASA-N
MW248.39 g/mol
LogP3.77
Rot. Bonds4

About 3-methyl-N-pentyl-4H-1,3-benzothiazin-2-imine

3-methyl-N-pentyl-4H-1,3-benzothiazin-2-imine (PubChem CID 135021668) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-methyl-N-pentyl-4H-1,3-benzothiazin-2-imine.

Molecular Properties

Compound Name3-methyl-N-pentyl-4H-1,3-benzothiazin-2-imine
PubChem CID135021668
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name3-methyl-N-pentyl-4H-1,3-benzothiazin-2-imine
SMILESCCCCC/N=C1\Sc2ccccc2CN1C
InChIInChI=1S/C14H20N2S/c1-3-4-7-10-15-14-16(2)11-12-8-5-6-9-13(12)17-14/h5-6,8-9H,3-4,7,10-11H2,1-2H3/b15-14-
InChIKeyWMILPAXWHOWTGQ-PFONDFGASA-N
XLogP3.77
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-pentyl-4H-1,3-benzothiazin-2-imine?
The IUPAC name of 3-methyl-N-pentyl-4H-1,3-benzothiazin-2-imine (CID 135021668) is 3-methyl-N-pentyl-4H-1,3-benzothiazin-2-imine.
What is the SMILES notation for 3-methyl-N-pentyl-4H-1,3-benzothiazin-2-imine?
The canonical SMILES for 3-methyl-N-pentyl-4H-1,3-benzothiazin-2-imine is CCCCC/N=C1\Sc2ccccc2CN1C.
What is the InChIKey of 3-methyl-N-pentyl-4H-1,3-benzothiazin-2-imine?
The InChIKey is WMILPAXWHOWTGQ-PFONDFGASA-N. The full InChI is InChI=1S/C14H20N2S/c1-3-4-7-10-15-14-16(2)11-12-8-5-6-9-13(12)17-14/h5-6,8-9H,3-4,7,10-11H2,1-2H3/b15-14-.
What are the key properties of 3-methyl-N-pentyl-4H-1,3-benzothiazin-2-imine?
3-methyl-N-pentyl-4H-1,3-benzothiazin-2-imine has a molecular weight of 248.39 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-pentyl-4H-1,3-benzothiazin-2-imine is sourced from PubChem (CID 135021668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).