2-(3,5-dihydro-2H-1,5-benzothiazepin-4-ylideneamino)-N,N-dimethylethanamine

C13H19N3S — CID 135603614

IUPAC2-(3,5-dihydro-2H-1,5-benzothiazepin-4-ylideneamino)-N,N-dimethylethanamine
SMILESCN(C)CC/N=C1\CCSc2ccccc2N1
InChIInChI=1S/C13H19N3S/c1-16(2)9-8-14-13-7-10-17-12-6-4-3-5-11(12)15-13/h3-6H,7-10H2,1-2H3,(H,14,15)
InChIKeyYETBZWZAWYWIOU-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.55
Rot. Bonds3

About 2-(3,5-dihydro-2H-1,5-benzothiazepin-4-ylideneamino)-N,N-dimethylethanamine

2-(3,5-dihydro-2H-1,5-benzothiazepin-4-ylideneamino)-N,N-dimethylethanamine (PubChem CID 135603614) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,5-benzothiazepin-4-ylideneamino)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,5-benzothiazepin-4-ylideneamino)-N,N-dimethylethanamine
PubChem CID135603614
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-(3,5-dihydro-2H-1,5-benzothiazepin-4-ylideneamino)-N,N-dimethylethanamine
SMILESCN(C)CC/N=C1\CCSc2ccccc2N1
InChIInChI=1S/C13H19N3S/c1-16(2)9-8-14-13-7-10-17-12-6-4-3-5-11(12)15-13/h3-6H,7-10H2,1-2H3,(H,14,15)
InChIKeyYETBZWZAWYWIOU-UHFFFAOYSA-N
XLogP2.55
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,5-benzothiazepin-4-ylideneamino)-N,N-dimethylethanamine?
The IUPAC name of 2-(3,5-dihydro-2H-1,5-benzothiazepin-4-ylideneamino)-N,N-dimethylethanamine (CID 135603614) is 2-(3,5-dihydro-2H-1,5-benzothiazepin-4-ylideneamino)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,5-benzothiazepin-4-ylideneamino)-N,N-dimethylethanamine?
The canonical SMILES for 2-(3,5-dihydro-2H-1,5-benzothiazepin-4-ylideneamino)-N,N-dimethylethanamine is CN(C)CC/N=C1\CCSc2ccccc2N1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,5-benzothiazepin-4-ylideneamino)-N,N-dimethylethanamine?
The InChIKey is YETBZWZAWYWIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-16(2)9-8-14-13-7-10-17-12-6-4-3-5-11(12)15-13/h3-6H,7-10H2,1-2H3,(H,14,15).
What are the key properties of 2-(3,5-dihydro-2H-1,5-benzothiazepin-4-ylideneamino)-N,N-dimethylethanamine?
2-(3,5-dihydro-2H-1,5-benzothiazepin-4-ylideneamino)-N,N-dimethylethanamine has a molecular weight of 249.38 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,5-benzothiazepin-4-ylideneamino)-N,N-dimethylethanamine is sourced from PubChem (CID 135603614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).