(2E,4Z)-N-methyl-6-(phosphanylsulfanylmethyl)hepta-2,4,6-trien-3-amine

C9H16NPS — CID 134516430

IUPAC(2E,4Z)-N-methyl-6-(phosphanylsulfanylmethyl)hepta-2,4,6-trien-3-amine
SMILESC=C(/C=C\C(=C/C)NC)CSP
InChIInChI=1S/C9H16NPS/c1-4-9(10-3)6-5-8(2)7-12-11/h4-6,10H,2,7,11H2,1,3H3/b6-5-,9-4+
InChIKeyXIKISAJMNNKTBD-CXBDEZGUSA-N
MW201.27 g/mol
LogP2.75
Rot. Bonds5

About (2E,4Z)-N-methyl-6-(phosphanylsulfanylmethyl)hepta-2,4,6-trien-3-amine

(2E,4Z)-N-methyl-6-(phosphanylsulfanylmethyl)hepta-2,4,6-trien-3-amine (PubChem CID 134516430) has the molecular formula C9H16NPS and a molecular weight of 201.27 g/mol. Its IUPAC name is (2E,4Z)-N-methyl-6-(phosphanylsulfanylmethyl)hepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4Z)-N-methyl-6-(phosphanylsulfanylmethyl)hepta-2,4,6-trien-3-amine
PubChem CID134516430
Molecular FormulaC9H16NPS
Molecular Weight201.27 g/mol
Exact Mass201.07
IUPAC Name(2E,4Z)-N-methyl-6-(phosphanylsulfanylmethyl)hepta-2,4,6-trien-3-amine
SMILESC=C(/C=C\C(=C/C)NC)CSP
InChIInChI=1S/C9H16NPS/c1-4-9(10-3)6-5-8(2)7-12-11/h4-6,10H,2,7,11H2,1,3H3/b6-5-,9-4+
InChIKeyXIKISAJMNNKTBD-CXBDEZGUSA-N
XLogP2.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4Z)-N-methyl-6-(phosphanylsulfanylmethyl)hepta-2,4,6-trien-3-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 (2E,4Z)-N-methyl-6-(phosphanylsulfanylmethyl)hepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4Z)-N-methyl-6-(phosphanylsulfanylmethyl)hepta-2,4,6-trien-3-amine (CID 134516430) is (2E,4Z)-N-methyl-6-(phosphanylsulfanylmethyl)hepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4Z)-N-methyl-6-(phosphanylsulfanylmethyl)hepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4Z)-N-methyl-6-(phosphanylsulfanylmethyl)hepta-2,4,6-trien-3-amine is C=C(/C=C\C(=C/C)NC)CSP.
What is the InChIKey of (2E,4Z)-N-methyl-6-(phosphanylsulfanylmethyl)hepta-2,4,6-trien-3-amine?
The InChIKey is XIKISAJMNNKTBD-CXBDEZGUSA-N. The full InChI is InChI=1S/C9H16NPS/c1-4-9(10-3)6-5-8(2)7-12-11/h4-6,10H,2,7,11H2,1,3H3/b6-5-,9-4+.
What are the key properties of (2E,4Z)-N-methyl-6-(phosphanylsulfanylmethyl)hepta-2,4,6-trien-3-amine?
(2E,4Z)-N-methyl-6-(phosphanylsulfanylmethyl)hepta-2,4,6-trien-3-amine has a molecular weight of 201.27 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-methyl-6-(phosphanylsulfanylmethyl)hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 134516430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).