(4Z)-3-imino-2-N-methyl-7-prop-1-en-2-ylsulfanylocta-1,4,7-triene-2,5-diamine

C12H19N3S — CID 139572228

IUPAC(4Z)-3-imino-2-N-methyl-7-prop-1-en-2-ylsulfanylocta-1,4,7-triene-2,5-diamine
SMILES[H]/N=C(\C=C(/N)CC(=C)SC(=C)C)C(=C)NC
InChIInChI=1S/C12H19N3S/c1-8(2)16-9(3)6-11(13)7-12(14)10(4)15-5/h7,14-15H,1,3-4,6,13H2,2,5H3/b11-7-,14-12+
InChIKeyCEGHHYSKUQWALE-WJDJXFINSA-N
MW237.37 g/mol
LogP2.75
Rot. Bonds7

About (4Z)-3-imino-2-N-methyl-7-prop-1-en-2-ylsulfanylocta-1,4,7-triene-2,5-diamine

(4Z)-3-imino-2-N-methyl-7-prop-1-en-2-ylsulfanylocta-1,4,7-triene-2,5-diamine (PubChem CID 139572228) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is (4Z)-3-imino-2-N-methyl-7-prop-1-en-2-ylsulfanylocta-1,4,7-triene-2,5-diamine.

Molecular Properties

Compound Name(4Z)-3-imino-2-N-methyl-7-prop-1-en-2-ylsulfanylocta-1,4,7-triene-2,5-diamine
PubChem CID139572228
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name(4Z)-3-imino-2-N-methyl-7-prop-1-en-2-ylsulfanylocta-1,4,7-triene-2,5-diamine
SMILES[H]/N=C(\C=C(/N)CC(=C)SC(=C)C)C(=C)NC
InChIInChI=1S/C12H19N3S/c1-8(2)16-9(3)6-11(13)7-12(14)10(4)15-5/h7,14-15H,1,3-4,6,13H2,2,5H3/b11-7-,14-12+
InChIKeyCEGHHYSKUQWALE-WJDJXFINSA-N
XLogP2.75
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-3-imino-2-N-methyl-7-prop-1-en-2-ylsulfanylocta-1,4,7-triene-2,5-diamine?
The IUPAC name of (4Z)-3-imino-2-N-methyl-7-prop-1-en-2-ylsulfanylocta-1,4,7-triene-2,5-diamine (CID 139572228) is (4Z)-3-imino-2-N-methyl-7-prop-1-en-2-ylsulfanylocta-1,4,7-triene-2,5-diamine.
What is the SMILES notation for (4Z)-3-imino-2-N-methyl-7-prop-1-en-2-ylsulfanylocta-1,4,7-triene-2,5-diamine?
The canonical SMILES for (4Z)-3-imino-2-N-methyl-7-prop-1-en-2-ylsulfanylocta-1,4,7-triene-2,5-diamine is [H]/N=C(\C=C(/N)CC(=C)SC(=C)C)C(=C)NC.
What is the InChIKey of (4Z)-3-imino-2-N-methyl-7-prop-1-en-2-ylsulfanylocta-1,4,7-triene-2,5-diamine?
The InChIKey is CEGHHYSKUQWALE-WJDJXFINSA-N. The full InChI is InChI=1S/C12H19N3S/c1-8(2)16-9(3)6-11(13)7-12(14)10(4)15-5/h7,14-15H,1,3-4,6,13H2,2,5H3/b11-7-,14-12+.
What are the key properties of (4Z)-3-imino-2-N-methyl-7-prop-1-en-2-ylsulfanylocta-1,4,7-triene-2,5-diamine?
(4Z)-3-imino-2-N-methyl-7-prop-1-en-2-ylsulfanylocta-1,4,7-triene-2,5-diamine has a molecular weight of 237.37 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-imino-2-N-methyl-7-prop-1-en-2-ylsulfanylocta-1,4,7-triene-2,5-diamine is sourced from PubChem (CID 139572228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).