2,3-dihydro-1,5-benzothiazepin-4-amine

C9H10N2S — CID 3476945

IUPAC2,3-dihydro-1,5-benzothiazepin-4-amine
SMILESNC1=Nc2ccccc2SCC1
InChIInChI=1S/C9H10N2S/c10-9-5-6-12-8-4-2-1-3-7(8)11-9/h1-4H,5-6H2,(H2,10,11)
InChIKeyQRDGQTGQFSOTOP-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.17
Rot. Bonds

About 2,3-dihydro-1,5-benzothiazepin-4-amine

2,3-dihydro-1,5-benzothiazepin-4-amine (PubChem CID 3476945) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 2,3-dihydro-1,5-benzothiazepin-4-amine.

Molecular Properties

Compound Name2,3-dihydro-1,5-benzothiazepin-4-amine
PubChem CID3476945
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name2,3-dihydro-1,5-benzothiazepin-4-amine
SMILESNC1=Nc2ccccc2SCC1
InChIInChI=1S/C9H10N2S/c10-9-5-6-12-8-4-2-1-3-7(8)11-9/h1-4H,5-6H2,(H2,10,11)
InChIKeyQRDGQTGQFSOTOP-UHFFFAOYSA-N
XLogP2.17
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,5-benzothiazepin-4-amine?
The IUPAC name of 2,3-dihydro-1,5-benzothiazepin-4-amine (CID 3476945) is 2,3-dihydro-1,5-benzothiazepin-4-amine.
What is the SMILES notation for 2,3-dihydro-1,5-benzothiazepin-4-amine?
The canonical SMILES for 2,3-dihydro-1,5-benzothiazepin-4-amine is NC1=Nc2ccccc2SCC1.
What is the InChIKey of 2,3-dihydro-1,5-benzothiazepin-4-amine?
The InChIKey is QRDGQTGQFSOTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c10-9-5-6-12-8-4-2-1-3-7(8)11-9/h1-4H,5-6H2,(H2,10,11).
What are the key properties of 2,3-dihydro-1,5-benzothiazepin-4-amine?
2,3-dihydro-1,5-benzothiazepin-4-amine has a molecular weight of 178.26 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,5-benzothiazepin-4-amine is sourced from PubChem (CID 3476945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).