ethane;3-methyl-3,4-dihydro-2H-1-benzazepine;2-(propylideneamino)benzenethiol

C22H30N2S — CID 144744718

IUPACethane;3-methyl-3,4-dihydro-2H-1-benzazepine;2-(propylideneamino)benzenethiol
SMILESCC.CC/C=N/c1ccccc1S.CC1CC=c2ccccc2=NC1
InChIInChI=1S/C11H13N.C9H11NS.C2H6/c1-9-6-7-10-4-2-3-5-11(10)12-8-9;1-2-7-10-8-5-3-4-6-9(8)11;1-2/h2-5,7,9H,6,8H2,1H3;3-7,11H,2H2,1H3;1-2H3/b;10-7+;
InChIKeyZEOHMFUNOKLDKO-PIHOZGLFSA-N
MW354.56 g/mol
LogP5.24
Rot. Bonds2

About ethane;3-methyl-3,4-dihydro-2H-1-benzazepine;2-(propylideneamino)benzenethiol

ethane;3-methyl-3,4-dihydro-2H-1-benzazepine;2-(propylideneamino)benzenethiol (PubChem CID 144744718) has the molecular formula C22H30N2S and a molecular weight of 354.56 g/mol. Its IUPAC name is ethane;3-methyl-3,4-dihydro-2H-1-benzazepine;2-(propylideneamino)benzenethiol.

Molecular Properties

Compound Nameethane;3-methyl-3,4-dihydro-2H-1-benzazepine;2-(propylideneamino)benzenethiol
PubChem CID144744718
Molecular FormulaC22H30N2S
Molecular Weight354.56 g/mol
Exact Mass354.21
IUPAC Nameethane;3-methyl-3,4-dihydro-2H-1-benzazepine;2-(propylideneamino)benzenethiol
SMILESCC.CC/C=N/c1ccccc1S.CC1CC=c2ccccc2=NC1
InChIInChI=1S/C11H13N.C9H11NS.C2H6/c1-9-6-7-10-4-2-3-5-11(10)12-8-9;1-2-7-10-8-5-3-4-6-9(8)11;1-2/h2-5,7,9H,6,8H2,1H3;3-7,11H,2H2,1H3;1-2H3/b;10-7+;
InChIKeyZEOHMFUNOKLDKO-PIHOZGLFSA-N
XLogP5.24
TPSA24.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-3,4-dihydro-2H-1-benzazepine;2-(propylideneamino)benzenethiol?
The IUPAC name of ethane;3-methyl-3,4-dihydro-2H-1-benzazepine;2-(propylideneamino)benzenethiol (CID 144744718) is ethane;3-methyl-3,4-dihydro-2H-1-benzazepine;2-(propylideneamino)benzenethiol.
What is the SMILES notation for ethane;3-methyl-3,4-dihydro-2H-1-benzazepine;2-(propylideneamino)benzenethiol?
The canonical SMILES for ethane;3-methyl-3,4-dihydro-2H-1-benzazepine;2-(propylideneamino)benzenethiol is CC.CC/C=N/c1ccccc1S.CC1CC=c2ccccc2=NC1.
What is the InChIKey of ethane;3-methyl-3,4-dihydro-2H-1-benzazepine;2-(propylideneamino)benzenethiol?
The InChIKey is ZEOHMFUNOKLDKO-PIHOZGLFSA-N. The full InChI is InChI=1S/C11H13N.C9H11NS.C2H6/c1-9-6-7-10-4-2-3-5-11(10)12-8-9;1-2-7-10-8-5-3-4-6-9(8)11;1-2/h2-5,7,9H,6,8H2,1H3;3-7,11H,2H2,1H3;1-2H3/b;10-7+;.
What are the key properties of ethane;3-methyl-3,4-dihydro-2H-1-benzazepine;2-(propylideneamino)benzenethiol?
ethane;3-methyl-3,4-dihydro-2H-1-benzazepine;2-(propylideneamino)benzenethiol has a molecular weight of 354.56 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-3,4-dihydro-2H-1-benzazepine;2-(propylideneamino)benzenethiol is sourced from PubChem (CID 144744718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).