(3E)-N-ethenyl-4-methyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine

C13H19NS — CID 170593179

IUPAC(3E)-N-ethenyl-4-methyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine
SMILESC=C/N=C1\SC=C(C)\C1=C(\C)C(C)CC
InChIInChI=1S/C13H19NS/c1-6-9(3)11(5)12-10(4)8-15-13(12)14-7-2/h7-9H,2,6H2,1,3-5H3/b12-11+,14-13-
InChIKeyYQWMWTVFRXLAAG-WCYNZMGESA-N
MW221.37 g/mol
LogP4.54
Rot. Bonds3

About (3E)-N-ethenyl-4-methyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine

(3E)-N-ethenyl-4-methyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine (PubChem CID 170593179) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is (3E)-N-ethenyl-4-methyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine.

Molecular Properties

Compound Name(3E)-N-ethenyl-4-methyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine
PubChem CID170593179
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name(3E)-N-ethenyl-4-methyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine
SMILESC=C/N=C1\SC=C(C)\C1=C(\C)C(C)CC
InChIInChI=1S/C13H19NS/c1-6-9(3)11(5)12-10(4)8-15-13(12)14-7-2/h7-9H,2,6H2,1,3-5H3/b12-11+,14-13-
InChIKeyYQWMWTVFRXLAAG-WCYNZMGESA-N
XLogP4.54
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[(E,3R)-2,3-dimethylpent-1-enyl]sulfanyl-N-ethenylocta-1,2,5,7-tetraen-4-imine
CID 89222203
5,6-dimethyl-5H-thieno[2,3-b]azepine
CID 123293227
N-ethenyl-5-propan-2-yl-3-propan-2-ylidenethiophen-2-imine
CID 129225415
(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
(3E)-N-ethyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine
CID 153342639
(3E)-N-ethyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine
CID 153342670
(2Z)-N-ethenyl-4-methyl-2-(3-methylbutan-2-ylidene)thiophen-3-imine
CID 153342757
(3E)-N-[(E)-but-1-enyl]-4,5-dimethyl-3-pentan-2-ylidenethiophen-2-imine
CID 154967455
(4E,5Z)-2-ethenylsulfanyl-4-ethylidene-5-methyl-N-[(1Z)-3-methylpenta-1,4-dienyl]octa-1,5,7-trien-3-imine
CID 155154924
(3E)-N-ethyl-4-methyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine
CID 168228160
ethane;(3E)-N-ethyl-4-methyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine
CID 168228163

Frequently Asked Questions

What is the IUPAC name of (3E)-N-ethenyl-4-methyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine?
The IUPAC name of (3E)-N-ethenyl-4-methyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine (CID 170593179) is (3E)-N-ethenyl-4-methyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine.
What is the SMILES notation for (3E)-N-ethenyl-4-methyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine?
The canonical SMILES for (3E)-N-ethenyl-4-methyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine is C=C/N=C1\SC=C(C)\C1=C(\C)C(C)CC.
What is the InChIKey of (3E)-N-ethenyl-4-methyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine?
The InChIKey is YQWMWTVFRXLAAG-WCYNZMGESA-N. The full InChI is InChI=1S/C13H19NS/c1-6-9(3)11(5)12-10(4)8-15-13(12)14-7-2/h7-9H,2,6H2,1,3-5H3/b12-11+,14-13-.
What are the key properties of (3E)-N-ethenyl-4-methyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine?
(3E)-N-ethenyl-4-methyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine has a molecular weight of 221.37 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-ethenyl-4-methyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine is sourced from PubChem (CID 170593179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).