N-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-imine

C13H18N2S — CID 135603615

IUPACN-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-imine
SMILESCCCC/N=C1\CCSc2ccccc2N1
InChIInChI=1S/C13H18N2S/c1-2-3-9-14-13-8-10-16-12-7-5-4-6-11(12)15-13/h4-7H,2-3,8-10H2,1H3,(H,14,15)
InChIKeyPOMYBQOXFCDNCE-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.79
Rot. Bonds3

About N-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-imine

N-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-imine (PubChem CID 135603615) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is N-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-imine.

Molecular Properties

Compound NameN-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-imine
PubChem CID135603615
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC NameN-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-imine
SMILESCCCC/N=C1\CCSc2ccccc2N1
InChIInChI=1S/C13H18N2S/c1-2-3-9-14-13-8-10-16-12-7-5-4-6-11(12)15-13/h4-7H,2-3,8-10H2,1H3,(H,14,15)
InChIKeyPOMYBQOXFCDNCE-UHFFFAOYSA-N
XLogP3.79
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
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 N-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-imine?
The IUPAC name of N-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-imine (CID 135603615) is N-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-imine.
What is the SMILES notation for N-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-imine?
The canonical SMILES for N-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-imine is CCCC/N=C1\CCSc2ccccc2N1.
What is the InChIKey of N-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-imine?
The InChIKey is POMYBQOXFCDNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-2-3-9-14-13-8-10-16-12-7-5-4-6-11(12)15-13/h4-7H,2-3,8-10H2,1H3,(H,14,15).
What are the key properties of N-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-imine?
N-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-imine has a molecular weight of 234.37 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-imine is sourced from PubChem (CID 135603615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).