(3E)-N-ethyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine

C12H19NS — CID 153342670

IUPAC(3E)-N-ethyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine
SMILESCC/N=C1\SC=C\C1=C(\C)C(C)CC
InChIInChI=1S/C12H19NS/c1-5-9(3)10(4)11-7-8-14-12(11)13-6-2/h7-9H,5-6H2,1-4H3/b11-10+,13-12-
InChIKeyVDUUQKZJDREWIP-MRBUWEIXSA-N
MW209.36 g/mol
LogP4.03
Rot. Bonds3

About (3E)-N-ethyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine

(3E)-N-ethyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine (PubChem CID 153342670) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is (3E)-N-ethyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine.

Molecular Properties

Compound Name(3E)-N-ethyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine
PubChem CID153342670
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name(3E)-N-ethyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine
SMILESCC/N=C1\SC=C\C1=C(\C)C(C)CC
InChIInChI=1S/C12H19NS/c1-5-9(3)10(4)11-7-8-14-12(11)13-6-2/h7-9H,5-6H2,1-4H3/b11-10+,13-12-
InChIKeyVDUUQKZJDREWIP-MRBUWEIXSA-N
XLogP4.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 54.03
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

5,6-dimethyl-5H-thieno[2,3-b]azepine
CID 123293227
N-methyl-3-(2-methylidenebutylidene)thiophen-2-imine
CID 123529924
6-Ethyl-5-methyl-5,6-dihydrothieno[2,3-b]pyridine
CID 143185910
(3Z)-3-butylidene-N-methylthiophen-2-imine
CID 144960236
(3E)-N-ethyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine
CID 153342639
(3Z)-N,4-dimethyl-3-prop-2-enylidenethiophen-2-imine;ethane
CID 163393108
(3E)-3-butan-2-ylidene-N-methylthiophen-2-imine
CID 163994992
(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
(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
(3E)-N-methyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine
CID 170732019

Frequently Asked Questions

What is the IUPAC name of (3E)-N-ethyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine?
The IUPAC name of (3E)-N-ethyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine (CID 153342670) is (3E)-N-ethyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine.
What is the SMILES notation for (3E)-N-ethyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine?
The canonical SMILES for (3E)-N-ethyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine is CC/N=C1\SC=C\C1=C(\C)C(C)CC.
What is the InChIKey of (3E)-N-ethyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine?
The InChIKey is VDUUQKZJDREWIP-MRBUWEIXSA-N. The full InChI is InChI=1S/C12H19NS/c1-5-9(3)10(4)11-7-8-14-12(11)13-6-2/h7-9H,5-6H2,1-4H3/b11-10+,13-12-.
What are the key properties of (3E)-N-ethyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine?
(3E)-N-ethyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine has a molecular weight of 209.36 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-ethyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine is sourced from PubChem (CID 153342670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).