(4Z,6Z)-5-N,4-bis(ethenyl)-3-methylidene-1-methylsulfanylocta-4,6-diene-1,5-diamine

C14H22N2S — CID 139563718

IUPAC(4Z,6Z)-5-N,4-bis(ethenyl)-3-methylidene-1-methylsulfanylocta-4,6-diene-1,5-diamine
SMILESC=CNC(/C=C\C)=C(/C=C)C(=C)CC(N)SC
InChIInChI=1S/C14H22N2S/c1-6-9-13(16-8-3)12(7-2)11(4)10-14(15)17-5/h6-9,14,16H,2-4,10,15H2,1,5H3/b9-6-,13-12-
InChIKeyCJBWUYKOUYRRMW-IIBIBAHBSA-N
MW250.41 g/mol
LogP3.33
Rot. Bonds8

About (4Z,6Z)-5-N,4-bis(ethenyl)-3-methylidene-1-methylsulfanylocta-4,6-diene-1,5-diamine

(4Z,6Z)-5-N,4-bis(ethenyl)-3-methylidene-1-methylsulfanylocta-4,6-diene-1,5-diamine (PubChem CID 139563718) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is (4Z,6Z)-5-N,4-bis(ethenyl)-3-methylidene-1-methylsulfanylocta-4,6-diene-1,5-diamine.

Molecular Properties

Compound Name(4Z,6Z)-5-N,4-bis(ethenyl)-3-methylidene-1-methylsulfanylocta-4,6-diene-1,5-diamine
PubChem CID139563718
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name(4Z,6Z)-5-N,4-bis(ethenyl)-3-methylidene-1-methylsulfanylocta-4,6-diene-1,5-diamine
SMILESC=CNC(/C=C\C)=C(/C=C)C(=C)CC(N)SC
InChIInChI=1S/C14H22N2S/c1-6-9-13(16-8-3)12(7-2)11(4)10-14(15)17-5/h6-9,14,16H,2-4,10,15H2,1,5H3/b9-6-,13-12-
InChIKeyCJBWUYKOUYRRMW-IIBIBAHBSA-N
XLogP3.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.33
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,6Z)-5-N,4-bis(ethenyl)-3-methylidene-1-methylsulfanylocta-4,6-diene-1,5-diamine?
The IUPAC name of (4Z,6Z)-5-N,4-bis(ethenyl)-3-methylidene-1-methylsulfanylocta-4,6-diene-1,5-diamine (CID 139563718) is (4Z,6Z)-5-N,4-bis(ethenyl)-3-methylidene-1-methylsulfanylocta-4,6-diene-1,5-diamine.
What is the SMILES notation for (4Z,6Z)-5-N,4-bis(ethenyl)-3-methylidene-1-methylsulfanylocta-4,6-diene-1,5-diamine?
The canonical SMILES for (4Z,6Z)-5-N,4-bis(ethenyl)-3-methylidene-1-methylsulfanylocta-4,6-diene-1,5-diamine is C=CNC(/C=C\C)=C(/C=C)C(=C)CC(N)SC.
What is the InChIKey of (4Z,6Z)-5-N,4-bis(ethenyl)-3-methylidene-1-methylsulfanylocta-4,6-diene-1,5-diamine?
The InChIKey is CJBWUYKOUYRRMW-IIBIBAHBSA-N. The full InChI is InChI=1S/C14H22N2S/c1-6-9-13(16-8-3)12(7-2)11(4)10-14(15)17-5/h6-9,14,16H,2-4,10,15H2,1,5H3/b9-6-,13-12-.
What are the key properties of (4Z,6Z)-5-N,4-bis(ethenyl)-3-methylidene-1-methylsulfanylocta-4,6-diene-1,5-diamine?
(4Z,6Z)-5-N,4-bis(ethenyl)-3-methylidene-1-methylsulfanylocta-4,6-diene-1,5-diamine has a molecular weight of 250.41 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-5-N,4-bis(ethenyl)-3-methylidene-1-methylsulfanylocta-4,6-diene-1,5-diamine is sourced from PubChem (CID 139563718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).