1-[[(Z)-3-methyl-2-(methylamino)but-1-enyl]-propylamino]ethanethiol

C11H24N2S — CID 139550704

IUPAC1-[[(Z)-3-methyl-2-(methylamino)but-1-enyl]-propylamino]ethanethiol
SMILESCCCN(/C=C(\NC)C(C)C)C(C)S
InChIInChI=1S/C11H24N2S/c1-6-7-13(10(4)14)8-11(12-5)9(2)3/h8-10,12,14H,6-7H2,1-5H3/b11-8-
InChIKeyLDGGRSJGELKWSJ-FLIBITNWSA-N
MW216.39 g/mol
LogP2.69
Rot. Bonds6

About 1-[[(Z)-3-methyl-2-(methylamino)but-1-enyl]-propylamino]ethanethiol

1-[[(Z)-3-methyl-2-(methylamino)but-1-enyl]-propylamino]ethanethiol (PubChem CID 139550704) has the molecular formula C11H24N2S and a molecular weight of 216.39 g/mol. Its IUPAC name is 1-[[(Z)-3-methyl-2-(methylamino)but-1-enyl]-propylamino]ethanethiol.

Molecular Properties

Compound Name1-[[(Z)-3-methyl-2-(methylamino)but-1-enyl]-propylamino]ethanethiol
PubChem CID139550704
Molecular FormulaC11H24N2S
Molecular Weight216.39 g/mol
Exact Mass216.17
IUPAC Name1-[[(Z)-3-methyl-2-(methylamino)but-1-enyl]-propylamino]ethanethiol
SMILESCCCN(/C=C(\NC)C(C)C)C(C)S
InChIInChI=1S/C11H24N2S/c1-6-7-13(10(4)14)8-11(12-5)9(2)3/h8-10,12,14H,6-7H2,1-5H3/b11-8-
InChIKeyLDGGRSJGELKWSJ-FLIBITNWSA-N
XLogP2.69
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[[(Z)-3-methyl-2-(methylamino)but-1-enyl]-propylamino]ethanethiol 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 1-[[(Z)-3-methyl-2-(methylamino)but-1-enyl]-propylamino]ethanethiol?
The IUPAC name of 1-[[(Z)-3-methyl-2-(methylamino)but-1-enyl]-propylamino]ethanethiol (CID 139550704) is 1-[[(Z)-3-methyl-2-(methylamino)but-1-enyl]-propylamino]ethanethiol.
What is the SMILES notation for 1-[[(Z)-3-methyl-2-(methylamino)but-1-enyl]-propylamino]ethanethiol?
The canonical SMILES for 1-[[(Z)-3-methyl-2-(methylamino)but-1-enyl]-propylamino]ethanethiol is CCCN(/C=C(\NC)C(C)C)C(C)S.
What is the InChIKey of 1-[[(Z)-3-methyl-2-(methylamino)but-1-enyl]-propylamino]ethanethiol?
The InChIKey is LDGGRSJGELKWSJ-FLIBITNWSA-N. The full InChI is InChI=1S/C11H24N2S/c1-6-7-13(10(4)14)8-11(12-5)9(2)3/h8-10,12,14H,6-7H2,1-5H3/b11-8-.
What are the key properties of 1-[[(Z)-3-methyl-2-(methylamino)but-1-enyl]-propylamino]ethanethiol?
1-[[(Z)-3-methyl-2-(methylamino)but-1-enyl]-propylamino]ethanethiol has a molecular weight of 216.39 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-3-methyl-2-(methylamino)but-1-enyl]-propylamino]ethanethiol is sourced from PubChem (CID 139550704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).