2-(ethylideneamino)-3-methyl-1-[(3R)-3-propylpyrrolidin-1-yl]but-2-ene-1-thione

C14H24N2S — CID 143062319

IUPAC2-(ethylideneamino)-3-methyl-1-[(3R)-3-propylpyrrolidin-1-yl]but-2-ene-1-thione
SMILESC/C=N/C(C(=S)N1CC[C@@H](CCC)C1)=C(C)C
InChIInChI=1S/C14H24N2S/c1-5-7-12-8-9-16(10-12)14(17)13(11(3)4)15-6-2/h6,12H,5,7-10H2,1-4H3/b15-6+/t12-/m1/s1
InChIKeyGVYIEFXFPRWEEH-BYQGBLLGSA-N
MW252.43 g/mol
LogP3.82
Rot. Bonds4

About 2-(ethylideneamino)-3-methyl-1-[(3R)-3-propylpyrrolidin-1-yl]but-2-ene-1-thione

2-(ethylideneamino)-3-methyl-1-[(3R)-3-propylpyrrolidin-1-yl]but-2-ene-1-thione (PubChem CID 143062319) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 2-(ethylideneamino)-3-methyl-1-[(3R)-3-propylpyrrolidin-1-yl]but-2-ene-1-thione.

Molecular Properties

Compound Name2-(ethylideneamino)-3-methyl-1-[(3R)-3-propylpyrrolidin-1-yl]but-2-ene-1-thione
PubChem CID143062319
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name2-(ethylideneamino)-3-methyl-1-[(3R)-3-propylpyrrolidin-1-yl]but-2-ene-1-thione
SMILESC/C=N/C(C(=S)N1CC[C@@H](CCC)C1)=C(C)C
InChIInChI=1S/C14H24N2S/c1-5-7-12-8-9-16(10-12)14(17)13(11(3)4)15-6-2/h6,12H,5,7-10H2,1-4H3/b15-6+/t12-/m1/s1
InChIKeyGVYIEFXFPRWEEH-BYQGBLLGSA-N
XLogP3.82
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(ethylideneamino)-3-methyl-1-[(3R)-3-propylpyrrolidin-1-yl]but-2-ene-1-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(ethylideneamino)-3-methyl-1-[(3R)-3-propylpyrrolidin-1-yl]but-2-ene-1-thione?
The IUPAC name of 2-(ethylideneamino)-3-methyl-1-[(3R)-3-propylpyrrolidin-1-yl]but-2-ene-1-thione (CID 143062319) is 2-(ethylideneamino)-3-methyl-1-[(3R)-3-propylpyrrolidin-1-yl]but-2-ene-1-thione.
What is the SMILES notation for 2-(ethylideneamino)-3-methyl-1-[(3R)-3-propylpyrrolidin-1-yl]but-2-ene-1-thione?
The canonical SMILES for 2-(ethylideneamino)-3-methyl-1-[(3R)-3-propylpyrrolidin-1-yl]but-2-ene-1-thione is C/C=N/C(C(=S)N1CC[C@@H](CCC)C1)=C(C)C.
What is the InChIKey of 2-(ethylideneamino)-3-methyl-1-[(3R)-3-propylpyrrolidin-1-yl]but-2-ene-1-thione?
The InChIKey is GVYIEFXFPRWEEH-BYQGBLLGSA-N. The full InChI is InChI=1S/C14H24N2S/c1-5-7-12-8-9-16(10-12)14(17)13(11(3)4)15-6-2/h6,12H,5,7-10H2,1-4H3/b15-6+/t12-/m1/s1.
What are the key properties of 2-(ethylideneamino)-3-methyl-1-[(3R)-3-propylpyrrolidin-1-yl]but-2-ene-1-thione?
2-(ethylideneamino)-3-methyl-1-[(3R)-3-propylpyrrolidin-1-yl]but-2-ene-1-thione has a molecular weight of 252.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylideneamino)-3-methyl-1-[(3R)-3-propylpyrrolidin-1-yl]but-2-ene-1-thione is sourced from PubChem (CID 143062319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).