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

C11H16N2S — CID 90037239

IUPAC2,2-dimethyl-4,5-dihydro-3H-1,5-benzothiazepin-3-amine
SMILESCC1(C)Sc2ccccc2NCC1N
InChIInChI=1S/C11H16N2S/c1-11(2)10(12)7-13-8-5-3-4-6-9(8)14-11/h3-6,10,13H,7,12H2,1-2H3
InChIKeyZVIHAMZRLLHRRT-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.31
Rot. Bonds

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

2,2-dimethyl-4,5-dihydro-3H-1,5-benzothiazepin-3-amine (PubChem CID 90037239) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 2,2-dimethyl-4,5-dihydro-3H-1,5-benzothiazepin-3-amine.

Molecular Properties

Compound Name2,2-dimethyl-4,5-dihydro-3H-1,5-benzothiazepin-3-amine
PubChem CID90037239
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name2,2-dimethyl-4,5-dihydro-3H-1,5-benzothiazepin-3-amine
SMILESCC1(C)Sc2ccccc2NCC1N
InChIInChI=1S/C11H16N2S/c1-11(2)10(12)7-13-8-5-3-4-6-9(8)14-11/h3-6,10,13H,7,12H2,1-2H3
InChIKeyZVIHAMZRLLHRRT-UHFFFAOYSA-N
XLogP2.31
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4,5-dihydro-3H-1,5-benzothiazepin-3-amine?
The IUPAC name of 2,2-dimethyl-4,5-dihydro-3H-1,5-benzothiazepin-3-amine (CID 90037239) is 2,2-dimethyl-4,5-dihydro-3H-1,5-benzothiazepin-3-amine.
What is the SMILES notation for 2,2-dimethyl-4,5-dihydro-3H-1,5-benzothiazepin-3-amine?
The canonical SMILES for 2,2-dimethyl-4,5-dihydro-3H-1,5-benzothiazepin-3-amine is CC1(C)Sc2ccccc2NCC1N.
What is the InChIKey of 2,2-dimethyl-4,5-dihydro-3H-1,5-benzothiazepin-3-amine?
The InChIKey is ZVIHAMZRLLHRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-11(2)10(12)7-13-8-5-3-4-6-9(8)14-11/h3-6,10,13H,7,12H2,1-2H3.
What are the key properties of 2,2-dimethyl-4,5-dihydro-3H-1,5-benzothiazepin-3-amine?
2,2-dimethyl-4,5-dihydro-3H-1,5-benzothiazepin-3-amine has a molecular weight of 208.33 g/mol, XLogP of 2.31, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4,5-dihydro-3H-1,5-benzothiazepin-3-amine is sourced from PubChem (CID 90037239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).