N'-(chloromethyl)methanimidamide;(1Z,3E,5E)-2,6-dichloro-N-methyl-1-pyridin-4-ylsulfanylhepta-1,3,5-trien-4-amine;ethane;ethanimine

C19H30Cl3N5S — CID 142269251

IUPACN'-(chloromethyl)methanimidamide;(1Z,3E,5E)-2,6-dichloro-N-methyl-1-pyridin-4-ylsulfanylhepta-1,3,5-trien-4-amine;ethane;ethanimine
SMILESCC.CNC(/C=C(\C)Cl)=C/C(Cl)=C/Sc1ccncc1.N/C=N/CCl.[H]/N=C/C
InChIInChI=1S/C13H14Cl2N2S.C2H5ClN2.C2H5N.C2H6/c1-10(14)7-12(16-2)8-11(15)9-18-13-3-5-17-6-4-13;3-1-5-2-4;1-2-3;1-2/h3-9,16H,1-2H3;2H,1H2,(H2,4,5);2-3H,1H3;1-2H3/b10-7+,11-9-,12-8+;;3-2+;
InChIKeyOYTQWURHNSKEJL-NOJMBBHISA-N
MW466.91 g/mol
LogP6.35
Rot. Bonds6

About N'-(chloromethyl)methanimidamide;(1Z,3E,5E)-2,6-dichloro-N-methyl-1-pyridin-4-ylsulfanylhepta-1,3,5-trien-4-amine;ethane;ethanimine

N'-(chloromethyl)methanimidamide;(1Z,3E,5E)-2,6-dichloro-N-methyl-1-pyridin-4-ylsulfanylhepta-1,3,5-trien-4-amine;ethane;ethanimine (PubChem CID 142269251) has the molecular formula C19H30Cl3N5S and a molecular weight of 466.91 g/mol. Its IUPAC name is N'-(chloromethyl)methanimidamide;(1Z,3E,5E)-2,6-dichloro-N-methyl-1-pyridin-4-ylsulfanylhepta-1,3,5-trien-4-amine;ethane;ethanimine.

Molecular Properties

Compound NameN'-(chloromethyl)methanimidamide;(1Z,3E,5E)-2,6-dichloro-N-methyl-1-pyridin-4-ylsulfanylhepta-1,3,5-trien-4-amine;ethane;ethanimine
PubChem CID142269251
Molecular FormulaC19H30Cl3N5S
Molecular Weight466.91 g/mol
Exact Mass465.13
IUPAC NameN'-(chloromethyl)methanimidamide;(1Z,3E,5E)-2,6-dichloro-N-methyl-1-pyridin-4-ylsulfanylhepta-1,3,5-trien-4-amine;ethane;ethanimine
SMILESCC.CNC(/C=C(\C)Cl)=C/C(Cl)=C/Sc1ccncc1.N/C=N/CCl.[H]/N=C/C
InChIInChI=1S/C13H14Cl2N2S.C2H5ClN2.C2H5N.C2H6/c1-10(14)7-12(16-2)8-11(15)9-18-13-3-5-17-6-4-13;3-1-5-2-4;1-2-3;1-2/h3-9,16H,1-2H3;2H,1H2,(H2,4,5);2-3H,1H3;1-2H3/b10-7+,11-9-,12-8+;;3-2+;
InChIKeyOYTQWURHNSKEJL-NOJMBBHISA-N
XLogP6.35
TPSA87.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.91
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N'-(chloromethyl)methanimidamide;(1Z,3E,5E)-2,6-dichloro-N-methyl-1-pyridin-4-ylsulfanylhepta-1,3,5-trien-4-amine;ethane;ethanimine with MolForge

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Related Compounds

ethane;pyridin-4-yl 3-methyl-2-(N'-methylcarbamimidoyl)but-2-enimidothioate
CID 143946121
(Z)-3-imino-2-pyridin-4-ylprop-1-en-1-amine
CID 143257869
(Z)-4-imino-3-pyridin-4-ylbut-2-enamide
CID 146400466
ethane;N-[(1Z,3Z)-1-pyridin-4-ylpenta-1,3-dienyl]ethanimine
CID 143157890
2-pyridin-4-ylprop-1-en-1-ol
CID 136628397
ethyl (Z)-3-pyridin-4-ylbut-2-enoate
CID 69315754
methyl 3-pyridin-4-ylbut-2-enoate
CID 134690655
(Z)-3-imino-1,3-dipyridin-4-ylprop-1-en-1-amine
CID 118228085
5-(diethylamino)-2-methanimidoylphenol;N-methylpyridine-4-carboxamide
CID 135641223
N-[(Z)-prop-1-enyl]-1-pyridin-4-ylethanimine
CID 91982748
(Z)-3-pyridin-4-ylbut-2-en-1-amine
CID 63970722
(E)-5-chloro-4-(pyridin-4-ylamino)pent-3-en-2-one
CID 14786249

Frequently Asked Questions

What is the IUPAC name of N'-(chloromethyl)methanimidamide;(1Z,3E,5E)-2,6-dichloro-N-methyl-1-pyridin-4-ylsulfanylhepta-1,3,5-trien-4-amine;ethane;ethanimine?
The IUPAC name of N'-(chloromethyl)methanimidamide;(1Z,3E,5E)-2,6-dichloro-N-methyl-1-pyridin-4-ylsulfanylhepta-1,3,5-trien-4-amine;ethane;ethanimine (CID 142269251) is N'-(chloromethyl)methanimidamide;(1Z,3E,5E)-2,6-dichloro-N-methyl-1-pyridin-4-ylsulfanylhepta-1,3,5-trien-4-amine;ethane;ethanimine.
What is the SMILES notation for N'-(chloromethyl)methanimidamide;(1Z,3E,5E)-2,6-dichloro-N-methyl-1-pyridin-4-ylsulfanylhepta-1,3,5-trien-4-amine;ethane;ethanimine?
The canonical SMILES for N'-(chloromethyl)methanimidamide;(1Z,3E,5E)-2,6-dichloro-N-methyl-1-pyridin-4-ylsulfanylhepta-1,3,5-trien-4-amine;ethane;ethanimine is CC.CNC(/C=C(\C)Cl)=C/C(Cl)=C/Sc1ccncc1.N/C=N/CCl.[H]/N=C/C.
What is the InChIKey of N'-(chloromethyl)methanimidamide;(1Z,3E,5E)-2,6-dichloro-N-methyl-1-pyridin-4-ylsulfanylhepta-1,3,5-trien-4-amine;ethane;ethanimine?
The InChIKey is OYTQWURHNSKEJL-NOJMBBHISA-N. The full InChI is InChI=1S/C13H14Cl2N2S.C2H5ClN2.C2H5N.C2H6/c1-10(14)7-12(16-2)8-11(15)9-18-13-3-5-17-6-4-13;3-1-5-2-4;1-2-3;1-2/h3-9,16H,1-2H3;2H,1H2,(H2,4,5);2-3H,1H3;1-2H3/b10-7+,11-9-,12-8+;;3-2+;.
What are the key properties of N'-(chloromethyl)methanimidamide;(1Z,3E,5E)-2,6-dichloro-N-methyl-1-pyridin-4-ylsulfanylhepta-1,3,5-trien-4-amine;ethane;ethanimine?
N'-(chloromethyl)methanimidamide;(1Z,3E,5E)-2,6-dichloro-N-methyl-1-pyridin-4-ylsulfanylhepta-1,3,5-trien-4-amine;ethane;ethanimine has a molecular weight of 466.91 g/mol, XLogP of 6.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(chloromethyl)methanimidamide;(1Z,3E,5E)-2,6-dichloro-N-methyl-1-pyridin-4-ylsulfanylhepta-1,3,5-trien-4-amine;ethane;ethanimine is sourced from PubChem (CID 142269251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).