6,7-bis(ethenyl)-3-methyl-3,4-dihydro-2H-azepine;ethane;2-(propylideneamino)benzenethiol

C22H32N2S — CID 145310398

IUPAC6,7-bis(ethenyl)-3-methyl-3,4-dihydro-2H-azepine;ethane;2-(propylideneamino)benzenethiol
SMILESC=CC1=CCC(C)CN=C1C=C.CC.CC/C=N/c1ccccc1S
InChIInChI=1S/C11H15N.C9H11NS.C2H6/c1-4-10-7-6-9(3)8-12-11(10)5-2;1-2-7-10-8-5-3-4-6-9(8)11;1-2/h4-5,7,9H,1-2,6,8H2,3H3;3-7,11H,2H2,1H3;1-2H3/b;10-7+;
InChIKeyZKWBELPZCGSTQC-PIHOZGLFSA-N
MW356.58 g/mol
LogP6.88
Rot. Bonds4

About 6,7-bis(ethenyl)-3-methyl-3,4-dihydro-2H-azepine;ethane;2-(propylideneamino)benzenethiol

6,7-bis(ethenyl)-3-methyl-3,4-dihydro-2H-azepine;ethane;2-(propylideneamino)benzenethiol (PubChem CID 145310398) has the molecular formula C22H32N2S and a molecular weight of 356.58 g/mol. Its IUPAC name is 6,7-bis(ethenyl)-3-methyl-3,4-dihydro-2H-azepine;ethane;2-(propylideneamino)benzenethiol.

Molecular Properties

Compound Name6,7-bis(ethenyl)-3-methyl-3,4-dihydro-2H-azepine;ethane;2-(propylideneamino)benzenethiol
PubChem CID145310398
Molecular FormulaC22H32N2S
Molecular Weight356.58 g/mol
Exact Mass356.23
IUPAC Name6,7-bis(ethenyl)-3-methyl-3,4-dihydro-2H-azepine;ethane;2-(propylideneamino)benzenethiol
SMILESC=CC1=CCC(C)CN=C1C=C.CC.CC/C=N/c1ccccc1S
InChIInChI=1S/C11H15N.C9H11NS.C2H6/c1-4-10-7-6-9(3)8-12-11(10)5-2;1-2-7-10-8-5-3-4-6-9(8)11;1-2/h4-5,7,9H,1-2,6,8H2,3H3;3-7,11H,2H2,1H3;1-2H3/b;10-7+;
InChIKeyZKWBELPZCGSTQC-PIHOZGLFSA-N
XLogP6.88
TPSA24.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.58
LogP ≤ 56.88
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 6,7-bis(ethenyl)-3-methyl-3,4-dihydro-2H-azepine;ethane;2-(propylideneamino)benzenethiol?
The IUPAC name of 6,7-bis(ethenyl)-3-methyl-3,4-dihydro-2H-azepine;ethane;2-(propylideneamino)benzenethiol (CID 145310398) is 6,7-bis(ethenyl)-3-methyl-3,4-dihydro-2H-azepine;ethane;2-(propylideneamino)benzenethiol.
What is the SMILES notation for 6,7-bis(ethenyl)-3-methyl-3,4-dihydro-2H-azepine;ethane;2-(propylideneamino)benzenethiol?
The canonical SMILES for 6,7-bis(ethenyl)-3-methyl-3,4-dihydro-2H-azepine;ethane;2-(propylideneamino)benzenethiol is C=CC1=CCC(C)CN=C1C=C.CC.CC/C=N/c1ccccc1S.
What is the InChIKey of 6,7-bis(ethenyl)-3-methyl-3,4-dihydro-2H-azepine;ethane;2-(propylideneamino)benzenethiol?
The InChIKey is ZKWBELPZCGSTQC-PIHOZGLFSA-N. The full InChI is InChI=1S/C11H15N.C9H11NS.C2H6/c1-4-10-7-6-9(3)8-12-11(10)5-2;1-2-7-10-8-5-3-4-6-9(8)11;1-2/h4-5,7,9H,1-2,6,8H2,3H3;3-7,11H,2H2,1H3;1-2H3/b;10-7+;.
What are the key properties of 6,7-bis(ethenyl)-3-methyl-3,4-dihydro-2H-azepine;ethane;2-(propylideneamino)benzenethiol?
6,7-bis(ethenyl)-3-methyl-3,4-dihydro-2H-azepine;ethane;2-(propylideneamino)benzenethiol has a molecular weight of 356.58 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(ethenyl)-3-methyl-3,4-dihydro-2H-azepine;ethane;2-(propylideneamino)benzenethiol is sourced from PubChem (CID 145310398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).