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

C12H17NS — CID 170732075

IUPAC(3E)-N-ethenyl-4-methyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine
SMILESC=C/N=C1\SC=C(C)\C1=C(\C)C(C)C
InChIInChI=1S/C12H17NS/c1-6-13-12-11(9(4)7-14-12)10(5)8(2)3/h6-8H,1H2,2-5H3/b11-10+,13-12-
InChIKeyZLWZKYURAXQRPC-MRBUWEIXSA-N
MW207.34 g/mol
LogP4.15
Rot. Bonds2

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

(3E)-N-ethenyl-4-methyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine (PubChem CID 170732075) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is (3E)-N-ethenyl-4-methyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine.

Molecular Properties

Compound Name(3E)-N-ethenyl-4-methyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine
PubChem CID170732075
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name(3E)-N-ethenyl-4-methyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine
SMILESC=C/N=C1\SC=C(C)\C1=C(\C)C(C)C
InChIInChI=1S/C12H17NS/c1-6-13-12-11(9(4)7-14-12)10(5)8(2)3/h6-8H,1H2,2-5H3/b11-10+,13-12-
InChIKeyZLWZKYURAXQRPC-MRBUWEIXSA-N
XLogP4.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 54.15
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-ethenyl-5-propan-2-yl-3-propan-2-ylidenethiophen-2-imine
CID 129225415
(2Z)-4-methyl-2-(3-methylbutan-2-ylidene)-N-[(E)-2-methylbut-1-enyl]thiophen-3-imine
CID 139473671
(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;(3Z)-N-ethenyl-3-ethylidene-5-methylthiophen-2-imine
CID 142981534
5-methyl-3-methylidene-N-[(Z)-prop-1-enyl]thiophen-2-imine
CID 143900807
5-ethyl-3-methylidene-N-[(Z)-prop-1-enyl]thiophen-2-imine
CID 144840803
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3E)-N-ethenyl-4-methyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine?
The IUPAC name of (3E)-N-ethenyl-4-methyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine (CID 170732075) is (3E)-N-ethenyl-4-methyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine.
What is the SMILES notation for (3E)-N-ethenyl-4-methyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine?
The canonical SMILES for (3E)-N-ethenyl-4-methyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine is C=C/N=C1\SC=C(C)\C1=C(\C)C(C)C.
What is the InChIKey of (3E)-N-ethenyl-4-methyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine?
The InChIKey is ZLWZKYURAXQRPC-MRBUWEIXSA-N. The full InChI is InChI=1S/C12H17NS/c1-6-13-12-11(9(4)7-14-12)10(5)8(2)3/h6-8H,1H2,2-5H3/b11-10+,13-12-.
What are the key properties of (3E)-N-ethenyl-4-methyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine?
(3E)-N-ethenyl-4-methyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine has a molecular weight of 207.34 g/mol, XLogP of 4.15, 2 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-methylbutan-2-ylidene)thiophen-2-imine is sourced from PubChem (CID 170732075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).