1-methylidene-N-(2-methylpropyl)-1-benzothiophen-3-imine

C13H17NS — CID 144922811

IUPAC1-methylidene-N-(2-methylpropyl)-1-benzothiophen-3-imine
SMILESC=S1C/C(=N\CC(C)C)c2ccccc21
InChIInChI=1S/C13H17NS/c1-10(2)8-14-12-9-15(3)13-7-5-4-6-11(12)13/h4-7,10H,3,8-9H2,1-2H3/b14-12+
InChIKeySZMMDWFUNPZCRK-WYMLVPIESA-N
MW219.35 g/mol
LogP3.21
Rot. Bonds2

About 1-methylidene-N-(2-methylpropyl)-1-benzothiophen-3-imine

1-methylidene-N-(2-methylpropyl)-1-benzothiophen-3-imine (PubChem CID 144922811) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 1-methylidene-N-(2-methylpropyl)-1-benzothiophen-3-imine.

Molecular Properties

Compound Name1-methylidene-N-(2-methylpropyl)-1-benzothiophen-3-imine
PubChem CID144922811
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name1-methylidene-N-(2-methylpropyl)-1-benzothiophen-3-imine
SMILESC=S1C/C(=N\CC(C)C)c2ccccc21
InChIInChI=1S/C13H17NS/c1-10(2)8-14-12-9-15(3)13-7-5-4-6-11(12)13/h4-7,10H,3,8-9H2,1-2H3/b14-12+
InChIKeySZMMDWFUNPZCRK-WYMLVPIESA-N
XLogP3.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylidene-N-(2-methylpropyl)-1-benzothiophen-3-imine?
The IUPAC name of 1-methylidene-N-(2-methylpropyl)-1-benzothiophen-3-imine (CID 144922811) is 1-methylidene-N-(2-methylpropyl)-1-benzothiophen-3-imine.
What is the SMILES notation for 1-methylidene-N-(2-methylpropyl)-1-benzothiophen-3-imine?
The canonical SMILES for 1-methylidene-N-(2-methylpropyl)-1-benzothiophen-3-imine is C=S1C/C(=N\CC(C)C)c2ccccc21.
What is the InChIKey of 1-methylidene-N-(2-methylpropyl)-1-benzothiophen-3-imine?
The InChIKey is SZMMDWFUNPZCRK-WYMLVPIESA-N. The full InChI is InChI=1S/C13H17NS/c1-10(2)8-14-12-9-15(3)13-7-5-4-6-11(12)13/h4-7,10H,3,8-9H2,1-2H3/b14-12+.
What are the key properties of 1-methylidene-N-(2-methylpropyl)-1-benzothiophen-3-imine?
1-methylidene-N-(2-methylpropyl)-1-benzothiophen-3-imine has a molecular weight of 219.35 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-N-(2-methylpropyl)-1-benzothiophen-3-imine is sourced from PubChem (CID 144922811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).