(1Z,3Z)-5-methylidene-6-(2-methylprop-1-enylsulfanyl)hepta-1,3,6-trien-1-amine

C12H17NS — CID 143086570

IUPAC(1Z,3Z)-5-methylidene-6-(2-methylprop-1-enylsulfanyl)hepta-1,3,6-trien-1-amine
SMILESC=C(/C=C\C=C/N)C(=C)SC=C(C)C
InChIInChI=1S/C12H17NS/c1-10(2)9-14-12(4)11(3)7-5-6-8-13/h5-9H,3-4,13H2,1-2H3/b7-5-,8-6-
InChIKeyRRQUUPCECTWSMT-SFECMWDFSA-N
MW207.34 g/mol
LogP3.74
Rot. Bonds5

About (1Z,3Z)-5-methylidene-6-(2-methylprop-1-enylsulfanyl)hepta-1,3,6-trien-1-amine

(1Z,3Z)-5-methylidene-6-(2-methylprop-1-enylsulfanyl)hepta-1,3,6-trien-1-amine (PubChem CID 143086570) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is (1Z,3Z)-5-methylidene-6-(2-methylprop-1-enylsulfanyl)hepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name(1Z,3Z)-5-methylidene-6-(2-methylprop-1-enylsulfanyl)hepta-1,3,6-trien-1-amine
PubChem CID143086570
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name(1Z,3Z)-5-methylidene-6-(2-methylprop-1-enylsulfanyl)hepta-1,3,6-trien-1-amine
SMILESC=C(/C=C\C=C/N)C(=C)SC=C(C)C
InChIInChI=1S/C12H17NS/c1-10(2)9-14-12(4)11(3)7-5-6-8-13/h5-9H,3-4,13H2,1-2H3/b7-5-,8-6-
InChIKeyRRQUUPCECTWSMT-SFECMWDFSA-N
XLogP3.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1Z,3Z)-5-methylidene-6-(2-methylprop-1-enylsulfanyl)hepta-1,3,6-trien-1-amine 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 (1Z,3Z)-5-methylidene-6-(2-methylprop-1-enylsulfanyl)hepta-1,3,6-trien-1-amine?
The IUPAC name of (1Z,3Z)-5-methylidene-6-(2-methylprop-1-enylsulfanyl)hepta-1,3,6-trien-1-amine (CID 143086570) is (1Z,3Z)-5-methylidene-6-(2-methylprop-1-enylsulfanyl)hepta-1,3,6-trien-1-amine.
What is the SMILES notation for (1Z,3Z)-5-methylidene-6-(2-methylprop-1-enylsulfanyl)hepta-1,3,6-trien-1-amine?
The canonical SMILES for (1Z,3Z)-5-methylidene-6-(2-methylprop-1-enylsulfanyl)hepta-1,3,6-trien-1-amine is C=C(/C=C\C=C/N)C(=C)SC=C(C)C.
What is the InChIKey of (1Z,3Z)-5-methylidene-6-(2-methylprop-1-enylsulfanyl)hepta-1,3,6-trien-1-amine?
The InChIKey is RRQUUPCECTWSMT-SFECMWDFSA-N. The full InChI is InChI=1S/C12H17NS/c1-10(2)9-14-12(4)11(3)7-5-6-8-13/h5-9H,3-4,13H2,1-2H3/b7-5-,8-6-.
What are the key properties of (1Z,3Z)-5-methylidene-6-(2-methylprop-1-enylsulfanyl)hepta-1,3,6-trien-1-amine?
(1Z,3Z)-5-methylidene-6-(2-methylprop-1-enylsulfanyl)hepta-1,3,6-trien-1-amine has a molecular weight of 207.34 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-5-methylidene-6-(2-methylprop-1-enylsulfanyl)hepta-1,3,6-trien-1-amine is sourced from PubChem (CID 143086570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).