(5E)-5-(dimethylaminomethylidene)-1-methylpyrrolidine-3-thiol

C8H16N2S — CID 141179184

IUPAC(5E)-5-(dimethylaminomethylidene)-1-methylpyrrolidine-3-thiol
SMILESCN(C)/C=C1\CC(S)CN1C
InChIInChI=1S/C8H16N2S/c1-9(2)5-7-4-8(11)6-10(7)3/h5,8,11H,4,6H2,1-3H3/b7-5+
InChIKeyJAVFOMVGBLRGCA-FNORWQNLSA-N
MW172.30 g/mol
LogP1.02
Rot. Bonds1

About (5E)-5-(dimethylaminomethylidene)-1-methylpyrrolidine-3-thiol

(5E)-5-(dimethylaminomethylidene)-1-methylpyrrolidine-3-thiol (PubChem CID 141179184) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is (5E)-5-(dimethylaminomethylidene)-1-methylpyrrolidine-3-thiol.

Molecular Properties

Compound Name(5E)-5-(dimethylaminomethylidene)-1-methylpyrrolidine-3-thiol
PubChem CID141179184
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name(5E)-5-(dimethylaminomethylidene)-1-methylpyrrolidine-3-thiol
SMILESCN(C)/C=C1\CC(S)CN1C
InChIInChI=1S/C8H16N2S/c1-9(2)5-7-4-8(11)6-10(7)3/h5,8,11H,4,6H2,1-3H3/b7-5+
InChIKeyJAVFOMVGBLRGCA-FNORWQNLSA-N
XLogP1.02
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(dimethylaminomethylidene)-1-methylpyrrolidine-3-thiol?
The IUPAC name of (5E)-5-(dimethylaminomethylidene)-1-methylpyrrolidine-3-thiol (CID 141179184) is (5E)-5-(dimethylaminomethylidene)-1-methylpyrrolidine-3-thiol.
What is the SMILES notation for (5E)-5-(dimethylaminomethylidene)-1-methylpyrrolidine-3-thiol?
The canonical SMILES for (5E)-5-(dimethylaminomethylidene)-1-methylpyrrolidine-3-thiol is CN(C)/C=C1\CC(S)CN1C.
What is the InChIKey of (5E)-5-(dimethylaminomethylidene)-1-methylpyrrolidine-3-thiol?
The InChIKey is JAVFOMVGBLRGCA-FNORWQNLSA-N. The full InChI is InChI=1S/C8H16N2S/c1-9(2)5-7-4-8(11)6-10(7)3/h5,8,11H,4,6H2,1-3H3/b7-5+.
What are the key properties of (5E)-5-(dimethylaminomethylidene)-1-methylpyrrolidine-3-thiol?
(5E)-5-(dimethylaminomethylidene)-1-methylpyrrolidine-3-thiol has a molecular weight of 172.30 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(dimethylaminomethylidene)-1-methylpyrrolidine-3-thiol is sourced from PubChem (CID 141179184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).