ethane;(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine

C9H18N2S — CID 143501916

IUPACethane;(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine
SMILESC=C/C(CSC)=C(/N)N=C.CC
InChIInChI=1S/C7H12N2S.C2H6/c1-4-6(5-10-3)7(8)9-2;1-2/h4H,1-2,5,8H2,3H3;1-2H3/b7-6+;
InChIKeyXSADEAGIJSVCHO-UHDJGPCESA-N
MW186.32 g/mol
LogP2.43
Rot. Bonds4

About ethane;(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine

ethane;(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine (PubChem CID 143501916) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is ethane;(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine.

Molecular Properties

Compound Nameethane;(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine
PubChem CID143501916
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Nameethane;(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine
SMILESC=C/C(CSC)=C(/N)N=C.CC
InChIInChI=1S/C7H12N2S.C2H6/c1-4-6(5-10-3)7(8)9-2;1-2/h4H,1-2,5,8H2,3H3;1-2H3/b7-6+;
InChIKeyXSADEAGIJSVCHO-UHDJGPCESA-N
XLogP2.43
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[(1E)-1-ethylsulfanyl-2-methylbuta-1,3-dienyl]methanimine
CID 143298417
(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine
CID 143501917

Frequently Asked Questions

What is the IUPAC name of ethane;(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine?
The IUPAC name of ethane;(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine (CID 143501916) is ethane;(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine.
What is the SMILES notation for ethane;(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine?
The canonical SMILES for ethane;(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine is C=C/C(CSC)=C(/N)N=C.CC.
What is the InChIKey of ethane;(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine?
The InChIKey is XSADEAGIJSVCHO-UHDJGPCESA-N. The full InChI is InChI=1S/C7H12N2S.C2H6/c1-4-6(5-10-3)7(8)9-2;1-2/h4H,1-2,5,8H2,3H3;1-2H3/b7-6+;.
What are the key properties of ethane;(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine?
ethane;(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine has a molecular weight of 186.32 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine is sourced from PubChem (CID 143501916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).