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

C9H11N3S — CID 166924228

IUPAC4-imino-2,3-dihydro-1,5-benzothiazepin-5-amine
SMILES[H]/N=C1\CCSc2ccccc2N1N
InChIInChI=1S/C9H11N3S/c10-9-5-6-13-8-4-2-1-3-7(8)12(9)11/h1-4,10H,5-6,11H2/b10-9+
InChIKeySHOSFIYMMPSIGU-MDZDMXLPSA-N
MW193.28 g/mol
LogP1.84
Rot. Bonds

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

4-imino-2,3-dihydro-1,5-benzothiazepin-5-amine (PubChem CID 166924228) has the molecular formula C9H11N3S and a molecular weight of 193.28 g/mol. Its IUPAC name is 4-imino-2,3-dihydro-1,5-benzothiazepin-5-amine.

Molecular Properties

Compound Name4-imino-2,3-dihydro-1,5-benzothiazepin-5-amine
PubChem CID166924228
Molecular FormulaC9H11N3S
Molecular Weight193.28 g/mol
Exact Mass193.07
IUPAC Name4-imino-2,3-dihydro-1,5-benzothiazepin-5-amine
SMILES[H]/N=C1\CCSc2ccccc2N1N
InChIInChI=1S/C9H11N3S/c10-9-5-6-13-8-4-2-1-3-7(8)12(9)11/h1-4,10H,5-6,11H2/b10-9+
InChIKeySHOSFIYMMPSIGU-MDZDMXLPSA-N
XLogP1.84
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.28
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-3,4-dihydro-1,5-benzothiazepin-5(2H)-amine
CID 22036802
N-amino-2,2,2-trifluoro-N-(4-methylsulfanylphenyl)ethanimidamide
CID 22226689
3,4-Dihydro-1,5-benzothiazepin-5(2h)-amine
CID 12233802
1-(2,3-Dihydro-1,5-benzothiazepin-4-yl)-1-phenylhydrazine
CID 20072347
3,4-dihydro-2H-1,5-benzothiazepin-5-amine;hydrochloride
CID 22735703
(4Z)-4-hydrazinylidene-2,3-dihydro-1,5-benzothiazepin-5-amine
CID 166924244
2-methyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine
CID 10082627
2,6-dimethyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine
CID 10332119
(NE)-N-(5-methyl-2,3-dihydro-1,5-benzothiazepin-4-ylidene)hydroxylamine
CID 14667451
N-(5-methyl-2,3-dihydro-1,5-benzothiazepin-4-ylidene)hydroxylamine
CID 131871940
2-(3,5-dihydro-2H-1,5-benzothiazepin-4-ylideneamino)-N,N-dimethylethanamine
CID 135603614
N-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-imine
CID 135603615

Frequently Asked Questions

What is the IUPAC name of 4-imino-2,3-dihydro-1,5-benzothiazepin-5-amine?
The IUPAC name of 4-imino-2,3-dihydro-1,5-benzothiazepin-5-amine (CID 166924228) is 4-imino-2,3-dihydro-1,5-benzothiazepin-5-amine.
What is the SMILES notation for 4-imino-2,3-dihydro-1,5-benzothiazepin-5-amine?
The canonical SMILES for 4-imino-2,3-dihydro-1,5-benzothiazepin-5-amine is [H]/N=C1\CCSc2ccccc2N1N.
What is the InChIKey of 4-imino-2,3-dihydro-1,5-benzothiazepin-5-amine?
The InChIKey is SHOSFIYMMPSIGU-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H11N3S/c10-9-5-6-13-8-4-2-1-3-7(8)12(9)11/h1-4,10H,5-6,11H2/b10-9+.
What are the key properties of 4-imino-2,3-dihydro-1,5-benzothiazepin-5-amine?
4-imino-2,3-dihydro-1,5-benzothiazepin-5-amine has a molecular weight of 193.28 g/mol, XLogP of 1.84, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-2,3-dihydro-1,5-benzothiazepin-5-amine is sourced from PubChem (CID 166924228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).