1-(1,2-benzothiazepin-3-yl)prop-2-en-1-amine

C12H12N2S — CID 121295251

IUPAC1-(1,2-benzothiazepin-3-yl)prop-2-en-1-amine
SMILESC=CC(N)C1=NSc2ccccc2C=C1
InChIInChI=1S/C12H12N2S/c1-2-10(13)11-8-7-9-5-3-4-6-12(9)15-14-11/h2-8,10H,1,13H2
InChIKeyRYYOKOMZDIPASO-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.67
Rot. Bonds2

About 1-(1,2-benzothiazepin-3-yl)prop-2-en-1-amine

1-(1,2-benzothiazepin-3-yl)prop-2-en-1-amine (PubChem CID 121295251) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 1-(1,2-benzothiazepin-3-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name1-(1,2-benzothiazepin-3-yl)prop-2-en-1-amine
PubChem CID121295251
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name1-(1,2-benzothiazepin-3-yl)prop-2-en-1-amine
SMILESC=CC(N)C1=NSc2ccccc2C=C1
InChIInChI=1S/C12H12N2S/c1-2-10(13)11-8-7-9-5-3-4-6-12(9)15-14-11/h2-8,10H,1,13H2
InChIKeyRYYOKOMZDIPASO-UHFFFAOYSA-N
XLogP2.67
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzothiazepin-3-yl)prop-2-en-1-amine?
The IUPAC name of 1-(1,2-benzothiazepin-3-yl)prop-2-en-1-amine (CID 121295251) is 1-(1,2-benzothiazepin-3-yl)prop-2-en-1-amine.
What is the SMILES notation for 1-(1,2-benzothiazepin-3-yl)prop-2-en-1-amine?
The canonical SMILES for 1-(1,2-benzothiazepin-3-yl)prop-2-en-1-amine is C=CC(N)C1=NSc2ccccc2C=C1.
What is the InChIKey of 1-(1,2-benzothiazepin-3-yl)prop-2-en-1-amine?
The InChIKey is RYYOKOMZDIPASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-2-10(13)11-8-7-9-5-3-4-6-12(9)15-14-11/h2-8,10H,1,13H2.
What are the key properties of 1-(1,2-benzothiazepin-3-yl)prop-2-en-1-amine?
1-(1,2-benzothiazepin-3-yl)prop-2-en-1-amine has a molecular weight of 216.31 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzothiazepin-3-yl)prop-2-en-1-amine is sourced from PubChem (CID 121295251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).