(Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine;ethane

C21H37NS — CID 142177842

IUPAC(Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine;ethane
SMILESC=CN=CC(=CC1C=CSC1C)/C(C=C)=C\C.CC.CC.CC
InChIInChI=1S/C15H19NS.3C2H6/c1-5-13(6-2)15(11-16-7-3)10-14-8-9-17-12(14)4;3*1-2/h5-12,14H,1,3H2,2,4H3;3*1-2H3/b13-6-,15-10-,16-11+;;;
InChIKeyYMGSAIHHISFSNN-PUPGYQTESA-N
MW335.60 g/mol
LogP7.60
Rot. Bonds5

About (Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine;ethane

(Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine;ethane (PubChem CID 142177842) has the molecular formula C21H37NS and a molecular weight of 335.60 g/mol. Its IUPAC name is (Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine;ethane.

Molecular Properties

Compound Name(Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine;ethane
PubChem CID142177842
Molecular FormulaC21H37NS
Molecular Weight335.60 g/mol
Exact Mass335.26
IUPAC Name(Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine;ethane
SMILESC=CN=CC(=CC1C=CSC1C)/C(C=C)=C\C.CC.CC.CC
InChIInChI=1S/C15H19NS.3C2H6/c1-5-13(6-2)15(11-16-7-3)10-14-8-9-17-12(14)4;3*1-2/h5-12,14H,1,3H2,2,4H3;3*1-2H3/b13-6-,15-10-,16-11+;;;
InChIKeyYMGSAIHHISFSNN-PUPGYQTESA-N
XLogP7.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.60
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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
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
ethane;ethene;4-methyl-3,4-dihydropyridine;(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene
CID 142226073
(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-methylpenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine
CID 146270026
(4E,5Z)-2-ethenylsulfanyl-4-ethylidene-5-methyl-N-[(1Z)-3-methylpenta-1,4-dienyl]octa-1,5,7-trien-3-imine
CID 155154924
(4E,6Z)-2-ethylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-3-imine
CID 167072972
(4E,5Z)-N-[(Z)-but-1-enyl]-2-ethenylsulfanyl-4-ethylideneocta-1,5,7-trien-3-imine
CID 169621965
(4E,5Z,8Z)-2-buta-1,3-dien-2-ylsulfanyl-7-methylidene-4-[(Z)-2-methylidenepent-3-enylidene]-N-[(1Z,5Z)-4-methyl-3-methylidenehepta-1,5-dienyl]deca-1,5,8-trien-3-imine
CID 170293156
(3E)-N-ethenyl-4-methyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine
CID 170593179
(3E)-N-ethenyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine
CID 170593186

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine;ethane?
The IUPAC name of (Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine;ethane (CID 142177842) is (Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine;ethane.
What is the SMILES notation for (Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine;ethane?
The canonical SMILES for (Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine;ethane is C=CN=CC(=CC1C=CSC1C)/C(C=C)=C\C.CC.CC.CC.
What is the InChIKey of (Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine;ethane?
The InChIKey is YMGSAIHHISFSNN-PUPGYQTESA-N. The full InChI is InChI=1S/C15H19NS.3C2H6/c1-5-13(6-2)15(11-16-7-3)10-14-8-9-17-12(14)4;3*1-2/h5-12,14H,1,3H2,2,4H3;3*1-2H3/b13-6-,15-10-,16-11+;;;.
What are the key properties of (Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine;ethane?
(Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine;ethane has a molecular weight of 335.60 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine;ethane is sourced from PubChem (CID 142177842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).