[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate

C18H24N2S — CID 142225859

IUPAC[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate
SMILESC/C=C(\C=C/CC)/C=C/S/C(=N\C)C1=C(C)CC=CN=C1
InChIInChI=1S/C18H24N2S/c1-5-7-10-16(6-2)11-13-21-18(19-4)17-14-20-12-8-9-15(17)3/h6-8,10-14H,5,9H2,1-4H3/b10-7-,13-11+,16-6+,19-18-
InChIKeyCPQKSVHDJDZZJM-PPCOJXQBSA-N
MW300.47 g/mol
LogP5.48
Rot. Bonds5

About [(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate

[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate (PubChem CID 142225859) has the molecular formula C18H24N2S and a molecular weight of 300.47 g/mol. Its IUPAC name is [(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate.

Molecular Properties

Compound Name[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate
PubChem CID142225859
Molecular FormulaC18H24N2S
Molecular Weight300.47 g/mol
Exact Mass300.17
IUPAC Name[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate
SMILESC/C=C(\C=C/CC)/C=C/S/C(=N\C)C1=C(C)CC=CN=C1
InChIInChI=1S/C18H24N2S/c1-5-7-10-16(6-2)11-13-21-18(19-4)17-14-20-12-8-9-15(17)3/h6-8,10-14H,5,9H2,1-4H3/b10-7-,13-11+,16-6+,19-18-
InChIKeyCPQKSVHDJDZZJM-PPCOJXQBSA-N
XLogP5.48
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.47
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1E,3E)-N,N,2-trimethyl-4-(2-methyl-2,3-dihydrothiophen-5-yl)-5-prop-2-enyliminopenta-1,3-dien-1-amine
CID 134417320
(E)-N-ethenyl-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]sulfanylbut-2-en-1-imine
CID 141955722
(Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine;ethane
CID 142177842
ethane;N-ethenyl-1-(6-ethenyl-3a,7a-dihydro-1-benzothiophen-5-yl)methanimine
CID 142177844
ethane;[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate
CID 142225858
6-(1-ethenylsulfanylethenyl)-4H-azepine
CID 143076341
(4E,5Z)-2-ethenylsulfanyl-N-[(Z)-3-methylbut-1-enyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine
CID 146176633
(4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-3-methylidenepenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine
CID 146270022
(4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine
CID 146270026
1-[5-(1-ethylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylmethanimine
CID 146642728
(4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-penta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine
CID 156478429
N-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine
CID 167219589

Frequently Asked Questions

What is the IUPAC name of [(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate?
The IUPAC name of [(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate (CID 142225859) is [(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate.
What is the SMILES notation for [(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate?
The canonical SMILES for [(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate is C/C=C(\C=C/CC)/C=C/S/C(=N\C)C1=C(C)CC=CN=C1.
What is the InChIKey of [(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate?
The InChIKey is CPQKSVHDJDZZJM-PPCOJXQBSA-N. The full InChI is InChI=1S/C18H24N2S/c1-5-7-10-16(6-2)11-13-21-18(19-4)17-14-20-12-8-9-15(17)3/h6-8,10-14H,5,9H2,1-4H3/b10-7-,13-11+,16-6+,19-18-.
What are the key properties of [(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate?
[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate has a molecular weight of 300.47 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate is sourced from PubChem (CID 142225859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).