(3E)-3-butan-2-ylidene-N-methylthiophen-2-imine

C9H13NS — CID 163994992

IUPAC(3E)-3-butan-2-ylidene-N-methylthiophen-2-imine
SMILESCC/C(C)=C1\C=CS\C1=N/C
InChIInChI=1S/C9H13NS/c1-4-7(2)8-5-6-11-9(8)10-3/h5-6H,4H2,1-3H3/b8-7+,10-9-
InChIKeyUDXFPUGYYPHRDL-GOJKSUSPSA-N
MW167.28 g/mol
LogP3.00
Rot. Bonds1

About (3E)-3-butan-2-ylidene-N-methylthiophen-2-imine

(3E)-3-butan-2-ylidene-N-methylthiophen-2-imine (PubChem CID 163994992) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is (3E)-3-butan-2-ylidene-N-methylthiophen-2-imine.

Molecular Properties

Compound Name(3E)-3-butan-2-ylidene-N-methylthiophen-2-imine
PubChem CID163994992
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name(3E)-3-butan-2-ylidene-N-methylthiophen-2-imine
SMILESCC/C(C)=C1\C=CS\C1=N/C
InChIInChI=1S/C9H13NS/c1-4-7(2)8-5-6-11-9(8)10-3/h5-6H,4H2,1-3H3/b8-7+,10-9-
InChIKeyUDXFPUGYYPHRDL-GOJKSUSPSA-N
XLogP3.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 53.00
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

2-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-4,5-dihydro-1,3-thiazole
CID 88860328
2-Pent-2-en-2-yl-4,5-dihydro-1,3-thiazole
CID 91379774
2-(2-but-2-enylidenethiophen-3-ylidene)-N-methylethanimine
CID 123368043
N-methyl-3-(2-methylidenebutylidene)thiophen-2-imine
CID 123529924
N-methyl-2-(2-methylidenebutylidene)thiophen-3-imine
CID 123630813
3-ethylidene-N-methylthiophen-2-imine
CID 123936114
(3Z)-N-methyl-3-[1-(methylideneamino)ethylidene]thiophen-2-imine
CID 143154757
(Z)-but-2-ene;ethane;(3Z)-3-ethylidene-N,4,5-trimethylthiophen-2-imine
CID 143718092
(3Z)-5-ethyl-N-methyl-3-propylidenethiophen-2-imine
CID 144699030
(3Z)-3-butylidene-N-methylthiophen-2-imine
CID 144960236
ethane;(3Z)-N-ethyl-3-ethylidenethiophen-2-imine
CID 145640282
(3E)-N-ethyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine
CID 153342639

Frequently Asked Questions

What is the IUPAC name of (3E)-3-butan-2-ylidene-N-methylthiophen-2-imine?
The IUPAC name of (3E)-3-butan-2-ylidene-N-methylthiophen-2-imine (CID 163994992) is (3E)-3-butan-2-ylidene-N-methylthiophen-2-imine.
What is the SMILES notation for (3E)-3-butan-2-ylidene-N-methylthiophen-2-imine?
The canonical SMILES for (3E)-3-butan-2-ylidene-N-methylthiophen-2-imine is CC/C(C)=C1\C=CS\C1=N/C.
What is the InChIKey of (3E)-3-butan-2-ylidene-N-methylthiophen-2-imine?
The InChIKey is UDXFPUGYYPHRDL-GOJKSUSPSA-N. The full InChI is InChI=1S/C9H13NS/c1-4-7(2)8-5-6-11-9(8)10-3/h5-6H,4H2,1-3H3/b8-7+,10-9-.
What are the key properties of (3E)-3-butan-2-ylidene-N-methylthiophen-2-imine?
(3E)-3-butan-2-ylidene-N-methylthiophen-2-imine has a molecular weight of 167.28 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-butan-2-ylidene-N-methylthiophen-2-imine is sourced from PubChem (CID 163994992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).