N-[(1Z,3E)-3-ethenyl-2-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]sulfanyl-N-methylmethanamine

C13H19NS — CID 143326300

IUPACN-[(1Z,3E)-3-ethenyl-2-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]sulfanyl-N-methylmethanamine
SMILESC=C/C=C(C=C)/C(/C=C\C)=C\SN(C)C
InChIInChI=1S/C13H19NS/c1-6-9-12(8-3)13(10-7-2)11-15-14(4)5/h6-11H,1,3H2,2,4-5H3/b10-7-,12-9+,13-11-
InChIKeySTWAUGMUILQDRX-GLMWKCHBSA-N
MW221.37 g/mol
LogP3.95
Rot. Bonds6

About N-[(1Z,3E)-3-ethenyl-2-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]sulfanyl-N-methylmethanamine

N-[(1Z,3E)-3-ethenyl-2-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]sulfanyl-N-methylmethanamine (PubChem CID 143326300) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is N-[(1Z,3E)-3-ethenyl-2-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]sulfanyl-N-methylmethanamine.

Molecular Properties

Compound NameN-[(1Z,3E)-3-ethenyl-2-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]sulfanyl-N-methylmethanamine
PubChem CID143326300
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC NameN-[(1Z,3E)-3-ethenyl-2-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]sulfanyl-N-methylmethanamine
SMILESC=C/C=C(C=C)/C(/C=C\C)=C\SN(C)C
InChIInChI=1S/C13H19NS/c1-6-9-12(8-3)13(10-7-2)11-15-14(4)5/h6-11H,1,3H2,2,4-5H3/b10-7-,12-9+,13-11-
InChIKeySTWAUGMUILQDRX-GLMWKCHBSA-N
XLogP3.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1Z,3E)-3-ethenyl-2-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]sulfanyl-N-methylmethanamine 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 N-[(1Z,3E)-3-ethenyl-2-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]sulfanyl-N-methylmethanamine?
The IUPAC name of N-[(1Z,3E)-3-ethenyl-2-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]sulfanyl-N-methylmethanamine (CID 143326300) is N-[(1Z,3E)-3-ethenyl-2-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]sulfanyl-N-methylmethanamine.
What is the SMILES notation for N-[(1Z,3E)-3-ethenyl-2-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]sulfanyl-N-methylmethanamine?
The canonical SMILES for N-[(1Z,3E)-3-ethenyl-2-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]sulfanyl-N-methylmethanamine is C=C/C=C(C=C)/C(/C=C\C)=C\SN(C)C.
What is the InChIKey of N-[(1Z,3E)-3-ethenyl-2-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]sulfanyl-N-methylmethanamine?
The InChIKey is STWAUGMUILQDRX-GLMWKCHBSA-N. The full InChI is InChI=1S/C13H19NS/c1-6-9-12(8-3)13(10-7-2)11-15-14(4)5/h6-11H,1,3H2,2,4-5H3/b10-7-,12-9+,13-11-.
What are the key properties of N-[(1Z,3E)-3-ethenyl-2-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]sulfanyl-N-methylmethanamine?
N-[(1Z,3E)-3-ethenyl-2-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]sulfanyl-N-methylmethanamine has a molecular weight of 221.37 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-3-ethenyl-2-[(Z)-prop-1-enyl]hexa-1,3,5-trienyl]sulfanyl-N-methylmethanamine is sourced from PubChem (CID 143326300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).