3,6-dimethyl-N-(3-methylsulfanylpropyl)-8,11-dihydro-7H-benzo[c][1,2]benzothiazepin-11-amine

C19H26N2S2 — CID 144921833

IUPAC3,6-dimethyl-N-(3-methylsulfanylpropyl)-8,11-dihydro-7H-benzo[c][1,2]benzothiazepin-11-amine
SMILESCSCCCNC1C2=C(CCC=C2)N(C)Sc2cc(C)ccc21
InChIInChI=1S/C19H26N2S2/c1-14-9-10-16-18(13-14)23-21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-22-3/h4,7,9-10,13,19-20H,5-6,8,11-12H2,1-3H3
InChIKeyCIKXAPRQANOBLH-UHFFFAOYSA-N
MW346.57 g/mol
LogP4.94
Rot. Bonds5

About 3,6-dimethyl-N-(3-methylsulfanylpropyl)-8,11-dihydro-7H-benzo[c][1,2]benzothiazepin-11-amine

3,6-dimethyl-N-(3-methylsulfanylpropyl)-8,11-dihydro-7H-benzo[c][1,2]benzothiazepin-11-amine (PubChem CID 144921833) has the molecular formula C19H26N2S2 and a molecular weight of 346.57 g/mol. Its IUPAC name is 3,6-dimethyl-N-(3-methylsulfanylpropyl)-8,11-dihydro-7H-benzo[c][1,2]benzothiazepin-11-amine.

Molecular Properties

Compound Name3,6-dimethyl-N-(3-methylsulfanylpropyl)-8,11-dihydro-7H-benzo[c][1,2]benzothiazepin-11-amine
PubChem CID144921833
Molecular FormulaC19H26N2S2
Molecular Weight346.57 g/mol
Exact Mass346.15
IUPAC Name3,6-dimethyl-N-(3-methylsulfanylpropyl)-8,11-dihydro-7H-benzo[c][1,2]benzothiazepin-11-amine
SMILESCSCCCNC1C2=C(CCC=C2)N(C)Sc2cc(C)ccc21
InChIInChI=1S/C19H26N2S2/c1-14-9-10-16-18(13-14)23-21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-22-3/h4,7,9-10,13,19-20H,5-6,8,11-12H2,1-3H3
InChIKeyCIKXAPRQANOBLH-UHFFFAOYSA-N
XLogP4.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.57
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3,6-dimethyl-N-(3-methylsulfanylpropyl)-8,11-dihydro-7H-benzo[c][1,2]benzothiazepin-11-amine?
The IUPAC name of 3,6-dimethyl-N-(3-methylsulfanylpropyl)-8,11-dihydro-7H-benzo[c][1,2]benzothiazepin-11-amine (CID 144921833) is 3,6-dimethyl-N-(3-methylsulfanylpropyl)-8,11-dihydro-7H-benzo[c][1,2]benzothiazepin-11-amine.
What is the SMILES notation for 3,6-dimethyl-N-(3-methylsulfanylpropyl)-8,11-dihydro-7H-benzo[c][1,2]benzothiazepin-11-amine?
The canonical SMILES for 3,6-dimethyl-N-(3-methylsulfanylpropyl)-8,11-dihydro-7H-benzo[c][1,2]benzothiazepin-11-amine is CSCCCNC1C2=C(CCC=C2)N(C)Sc2cc(C)ccc21.
What is the InChIKey of 3,6-dimethyl-N-(3-methylsulfanylpropyl)-8,11-dihydro-7H-benzo[c][1,2]benzothiazepin-11-amine?
The InChIKey is CIKXAPRQANOBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2S2/c1-14-9-10-16-18(13-14)23-21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-22-3/h4,7,9-10,13,19-20H,5-6,8,11-12H2,1-3H3.
What are the key properties of 3,6-dimethyl-N-(3-methylsulfanylpropyl)-8,11-dihydro-7H-benzo[c][1,2]benzothiazepin-11-amine?
3,6-dimethyl-N-(3-methylsulfanylpropyl)-8,11-dihydro-7H-benzo[c][1,2]benzothiazepin-11-amine has a molecular weight of 346.57 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-N-(3-methylsulfanylpropyl)-8,11-dihydro-7H-benzo[c][1,2]benzothiazepin-11-amine is sourced from PubChem (CID 144921833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).