N-(2-benzo[b][1]benzothiepin-5-ylsulfanylethyl)-N-propan-2-ylpropan-2-amine

C22H27NS2 — CID 15729863

IUPACN-(2-benzo[b][1]benzothiepin-5-ylsulfanylethyl)-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(CCSC1=Cc2ccccc2Sc2ccccc21)C(C)C
InChIInChI=1S/C22H27NS2/c1-16(2)23(17(3)4)13-14-24-22-15-18-9-5-7-11-20(18)25-21-12-8-6-10-19(21)22/h5-12,15-17H,13-14H2,1-4H3
InChIKeyIARLILDXSDVZLZ-UHFFFAOYSA-N
MW369.60 g/mol
LogP6.50
Rot. Bonds6

About N-(2-benzo[b][1]benzothiepin-5-ylsulfanylethyl)-N-propan-2-ylpropan-2-amine

N-(2-benzo[b][1]benzothiepin-5-ylsulfanylethyl)-N-propan-2-ylpropan-2-amine (PubChem CID 15729863) has the molecular formula C22H27NS2 and a molecular weight of 369.60 g/mol. Its IUPAC name is N-(2-benzo[b][1]benzothiepin-5-ylsulfanylethyl)-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-(2-benzo[b][1]benzothiepin-5-ylsulfanylethyl)-N-propan-2-ylpropan-2-amine
PubChem CID15729863
Molecular FormulaC22H27NS2
Molecular Weight369.60 g/mol
Exact Mass369.16
IUPAC NameN-(2-benzo[b][1]benzothiepin-5-ylsulfanylethyl)-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(CCSC1=Cc2ccccc2Sc2ccccc21)C(C)C
InChIInChI=1S/C22H27NS2/c1-16(2)23(17(3)4)13-14-24-22-15-18-9-5-7-11-20(18)25-21-12-8-6-10-19(21)22/h5-12,15-17H,13-14H2,1-4H3
InChIKeyIARLILDXSDVZLZ-UHFFFAOYSA-N
XLogP6.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.60
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-benzo[b][1]benzothiepin-5-ylsulfanylethyl)-N-propan-2-ylpropan-2-amine with MolForge

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Related Compounds

Dothiepin
CID 3155
Dosulepin
CID 5284550
Captodiame
CID 10240
Dothiepin Hydrochloride
CID 9884029
Dothiepin, Z-
CID 5282426
2-(Biphenyl-2-ylthio)-N,N-dimethylethanamine
CID 46233381
2-(Biphenyl-3-ylthio)-N,N-dimethylethanamine
CID 46233485
Ethanamine, 2-[(diphenylmethyl)thio]-N,N-dimethyl-
CID 3028320
cis-Dothiepin hydrochloride
CID 6420022
N-(3-dibenzo[b,e]thiepin-11(6H)-ylidenepropyl)-N-methyl-N-(2-propynyl)amine
CID 9549708
6,11-Dihydro-N,N-dimethyldibenzo(b,e)thiepin-11-propanamine
CID 13310
Captodiame Hydrochloride
CID 11589318

Frequently Asked Questions

What is the IUPAC name of N-(2-benzo[b][1]benzothiepin-5-ylsulfanylethyl)-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-(2-benzo[b][1]benzothiepin-5-ylsulfanylethyl)-N-propan-2-ylpropan-2-amine (CID 15729863) is N-(2-benzo[b][1]benzothiepin-5-ylsulfanylethyl)-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-(2-benzo[b][1]benzothiepin-5-ylsulfanylethyl)-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-(2-benzo[b][1]benzothiepin-5-ylsulfanylethyl)-N-propan-2-ylpropan-2-amine is CC(C)N(CCSC1=Cc2ccccc2Sc2ccccc21)C(C)C.
What is the InChIKey of N-(2-benzo[b][1]benzothiepin-5-ylsulfanylethyl)-N-propan-2-ylpropan-2-amine?
The InChIKey is IARLILDXSDVZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NS2/c1-16(2)23(17(3)4)13-14-24-22-15-18-9-5-7-11-20(18)25-21-12-8-6-10-19(21)22/h5-12,15-17H,13-14H2,1-4H3.
What are the key properties of N-(2-benzo[b][1]benzothiepin-5-ylsulfanylethyl)-N-propan-2-ylpropan-2-amine?
N-(2-benzo[b][1]benzothiepin-5-ylsulfanylethyl)-N-propan-2-ylpropan-2-amine has a molecular weight of 369.60 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzo[b][1]benzothiepin-5-ylsulfanylethyl)-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 15729863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).