(E)-1-N'-[(E)-1-(4-heptylsulfanylphenyl)ethylideneamino]prop-1-ene-1,1-diamine

C18H29N3S — CID 166072667

IUPAC(E)-1-N'-[(E)-1-(4-heptylsulfanylphenyl)ethylideneamino]prop-1-ene-1,1-diamine
SMILESC/C=C(\N)N/N=C(\C)c1ccc(SCCCCCCC)cc1
InChIInChI=1S/C18H29N3S/c1-4-6-7-8-9-14-22-17-12-10-16(11-13-17)15(3)20-21-18(19)5-2/h5,10-13,21H,4,6-9,14,19H2,1-3H3/b18-5+,20-15+
InChIKeyATHKQTLNSHPSMV-ZVIAHPAUSA-N
MW319.52 g/mol
LogP4.88
Rot. Bonds10

About (E)-1-N'-[(E)-1-(4-heptylsulfanylphenyl)ethylideneamino]prop-1-ene-1,1-diamine

(E)-1-N'-[(E)-1-(4-heptylsulfanylphenyl)ethylideneamino]prop-1-ene-1,1-diamine (PubChem CID 166072667) has the molecular formula C18H29N3S and a molecular weight of 319.52 g/mol. Its IUPAC name is (E)-1-N'-[(E)-1-(4-heptylsulfanylphenyl)ethylideneamino]prop-1-ene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N'-[(E)-1-(4-heptylsulfanylphenyl)ethylideneamino]prop-1-ene-1,1-diamine
PubChem CID166072667
Molecular FormulaC18H29N3S
Molecular Weight319.52 g/mol
Exact Mass319.21
IUPAC Name(E)-1-N'-[(E)-1-(4-heptylsulfanylphenyl)ethylideneamino]prop-1-ene-1,1-diamine
SMILESC/C=C(\N)N/N=C(\C)c1ccc(SCCCCCCC)cc1
InChIInChI=1S/C18H29N3S/c1-4-6-7-8-9-14-22-17-12-10-16(11-13-17)15(3)20-21-18(19)5-2/h5,10-13,21H,4,6-9,14,19H2,1-3H3/b18-5+,20-15+
InChIKeyATHKQTLNSHPSMV-ZVIAHPAUSA-N
XLogP4.88
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.52
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
4-hexylsulfanylbenzenecarboximidamide
CID 54310899
[(Z)-1-(4-nonoxyphenyl)ethylideneamino]thiourea
CID 6242832
2-(4-pentylsulfanylphenyl)guanidine
CID 3012598
N-[(E)-1-(4-aminophenyl)ethylideneamino]decanamide
CID 6177715
1-(4-nonylsulfanylphenyl)butan-1-one
CID 98903878
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
N'-(4-heptylsulfanylphenyl)-N-hydroxymethanimidamide
CID 20763415
1,2-bis(4-pentylsulfanylphenyl)guanidine;hydrobromide
CID 22675673
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586

Frequently Asked Questions

What is the IUPAC name of (E)-1-N'-[(E)-1-(4-heptylsulfanylphenyl)ethylideneamino]prop-1-ene-1,1-diamine?
The IUPAC name of (E)-1-N'-[(E)-1-(4-heptylsulfanylphenyl)ethylideneamino]prop-1-ene-1,1-diamine (CID 166072667) is (E)-1-N'-[(E)-1-(4-heptylsulfanylphenyl)ethylideneamino]prop-1-ene-1,1-diamine.
What is the SMILES notation for (E)-1-N'-[(E)-1-(4-heptylsulfanylphenyl)ethylideneamino]prop-1-ene-1,1-diamine?
The canonical SMILES for (E)-1-N'-[(E)-1-(4-heptylsulfanylphenyl)ethylideneamino]prop-1-ene-1,1-diamine is C/C=C(\N)N/N=C(\C)c1ccc(SCCCCCCC)cc1.
What is the InChIKey of (E)-1-N'-[(E)-1-(4-heptylsulfanylphenyl)ethylideneamino]prop-1-ene-1,1-diamine?
The InChIKey is ATHKQTLNSHPSMV-ZVIAHPAUSA-N. The full InChI is InChI=1S/C18H29N3S/c1-4-6-7-8-9-14-22-17-12-10-16(11-13-17)15(3)20-21-18(19)5-2/h5,10-13,21H,4,6-9,14,19H2,1-3H3/b18-5+,20-15+.
What are the key properties of (E)-1-N'-[(E)-1-(4-heptylsulfanylphenyl)ethylideneamino]prop-1-ene-1,1-diamine?
(E)-1-N'-[(E)-1-(4-heptylsulfanylphenyl)ethylideneamino]prop-1-ene-1,1-diamine has a molecular weight of 319.52 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-[(E)-1-(4-heptylsulfanylphenyl)ethylideneamino]prop-1-ene-1,1-diamine is sourced from PubChem (CID 166072667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).