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

C22H36N2S — CID 142225858

IUPACethane;[(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.CC.CC
InChIInChI=1S/C18H24N2S.2C2H6/c1-5-7-10-16(6-2)11-13-21-18(19-4)17-14-20-12-8-9-15(17)3;2*1-2/h6-8,10-14H,5,9H2,1-4H3;2*1-2H3/b10-7-,13-11+,16-6+,19-18-;;
InChIKeySZPAWZIKPZYUTR-KJGWRUJPSA-N
MW360.61 g/mol
LogP7.53
Rot. Bonds5

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

ethane;[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate (PubChem CID 142225858) has the molecular formula C22H36N2S and a molecular weight of 360.61 g/mol. Its IUPAC name is ethane;[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate.

Molecular Properties

Compound Nameethane;[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate
PubChem CID142225858
Molecular FormulaC22H36N2S
Molecular Weight360.61 g/mol
Exact Mass360.26
IUPAC Nameethane;[(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.CC.CC
InChIInChI=1S/C18H24N2S.2C2H6/c1-5-7-10-16(6-2)11-13-21-18(19-4)17-14-20-12-8-9-15(17)3;2*1-2/h6-8,10-14H,5,9H2,1-4H3;2*1-2H3/b10-7-,13-11+,16-6+,19-18-;;
InChIKeySZPAWZIKPZYUTR-KJGWRUJPSA-N
XLogP7.53
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 57.53
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
(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
6-(1-ethenylsulfanylethenyl)-4H-azepine
CID 143076341
1-[5-(1-ethylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]-N-methylmethanimine
CID 146642728
Azepin-3-ylidene(dodecylsulfanyl)methanamine
CID 151248697
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
(4E,5Z)-N-[(Z)-but-1-enyl]-2-ethenylsulfanyl-4-ethylideneocta-1,5,7-trien-3-imine
CID 169621965
(2E,3Z)-2,3-bis(prop-2-enylidene)thiophene;ethane;N-[(Z)-prop-1-enyl]prop-2-en-1-imine
CID 177001395
(2E,3Z)-2,3-bis(prop-2-enylidene)thiophene;ethane;(Z)-N-ethenylbut-2-en-1-imine
CID 177001419
(Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine
CID 142177843
[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate
CID 142225859

Frequently Asked Questions

What is the IUPAC name of ethane;[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate?
The IUPAC name of ethane;[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate (CID 142225858) is ethane;[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate.
What is the SMILES notation for ethane;[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate?
The canonical SMILES for ethane;[(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.CC.CC.
What is the InChIKey of ethane;[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate?
The InChIKey is SZPAWZIKPZYUTR-KJGWRUJPSA-N. The full InChI is InChI=1S/C18H24N2S.2C2H6/c1-5-7-10-16(6-2)11-13-21-18(19-4)17-14-20-12-8-9-15(17)3;2*1-2/h6-8,10-14H,5,9H2,1-4H3;2*1-2H3/b10-7-,13-11+,16-6+,19-18-;;.
What are the key properties of ethane;[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate?
ethane;[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate has a molecular weight of 360.61 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate is sourced from PubChem (CID 142225858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).