(1E,3Z)-1-[2-(dimethylamino)ethylsulfanyl]penta-1,3-diene-1,4-diamine

C9H19N3S — CID 134406453

IUPAC(1E,3Z)-1-[2-(dimethylamino)ethylsulfanyl]penta-1,3-diene-1,4-diamine
SMILESC/C(N)=C/C=C(\N)SCCN(C)C
InChIInChI=1S/C9H19N3S/c1-8(10)4-5-9(11)13-7-6-12(2)3/h4-5H,6-7,10-11H2,1-3H3/b8-4-,9-5+
InChIKeyASFAVSIXYPNHLF-MVTUOISNSA-N
MW201.34 g/mol
LogP0.94
Rot. Bonds5

About (1E,3Z)-1-[2-(dimethylamino)ethylsulfanyl]penta-1,3-diene-1,4-diamine

(1E,3Z)-1-[2-(dimethylamino)ethylsulfanyl]penta-1,3-diene-1,4-diamine (PubChem CID 134406453) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is (1E,3Z)-1-[2-(dimethylamino)ethylsulfanyl]penta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z)-1-[2-(dimethylamino)ethylsulfanyl]penta-1,3-diene-1,4-diamine
PubChem CID134406453
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name(1E,3Z)-1-[2-(dimethylamino)ethylsulfanyl]penta-1,3-diene-1,4-diamine
SMILESC/C(N)=C/C=C(\N)SCCN(C)C
InChIInChI=1S/C9H19N3S/c1-8(10)4-5-9(11)13-7-6-12(2)3/h4-5H,6-7,10-11H2,1-3H3/b8-4-,9-5+
InChIKeyASFAVSIXYPNHLF-MVTUOISNSA-N
XLogP0.94
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1E,3Z)-1-[2-(dimethylamino)ethylsulfanyl]penta-1,3-diene-1,4-diamine 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 (1E,3Z)-1-[2-(dimethylamino)ethylsulfanyl]penta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3Z)-1-[2-(dimethylamino)ethylsulfanyl]penta-1,3-diene-1,4-diamine (CID 134406453) is (1E,3Z)-1-[2-(dimethylamino)ethylsulfanyl]penta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3Z)-1-[2-(dimethylamino)ethylsulfanyl]penta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3Z)-1-[2-(dimethylamino)ethylsulfanyl]penta-1,3-diene-1,4-diamine is C/C(N)=C/C=C(\N)SCCN(C)C.
What is the InChIKey of (1E,3Z)-1-[2-(dimethylamino)ethylsulfanyl]penta-1,3-diene-1,4-diamine?
The InChIKey is ASFAVSIXYPNHLF-MVTUOISNSA-N. The full InChI is InChI=1S/C9H19N3S/c1-8(10)4-5-9(11)13-7-6-12(2)3/h4-5H,6-7,10-11H2,1-3H3/b8-4-,9-5+.
What are the key properties of (1E,3Z)-1-[2-(dimethylamino)ethylsulfanyl]penta-1,3-diene-1,4-diamine?
(1E,3Z)-1-[2-(dimethylamino)ethylsulfanyl]penta-1,3-diene-1,4-diamine has a molecular weight of 201.34 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-[2-(dimethylamino)ethylsulfanyl]penta-1,3-diene-1,4-diamine is sourced from PubChem (CID 134406453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).