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

C7H12N2S — CID 143501917

IUPAC(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine
SMILESC=C/C(CSC)=C(/N)N=C
InChIInChI=1S/C7H12N2S/c1-4-6(5-10-3)7(8)9-2/h4H,1-2,5,8H2,3H3/b7-6+
InChIKeyIBISQCJPMAVWIG-VOTSOKGWSA-N
MW156.25 g/mol
LogP1.41
Rot. Bonds4

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

(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine (PubChem CID 143501917) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is (1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine
PubChem CID143501917
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine
SMILESC=C/C(CSC)=C(/N)N=C
InChIInChI=1S/C7H12N2S/c1-4-6(5-10-3)7(8)9-2/h4H,1-2,5,8H2,3H3/b7-6+
InChIKeyIBISQCJPMAVWIG-VOTSOKGWSA-N
XLogP1.41
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.41
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;(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine
CID 143501916

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine?
The IUPAC name of (1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine (CID 143501917) is (1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine?
The canonical SMILES for (1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine is C=C/C(CSC)=C(/N)N=C.
What is the InChIKey of (1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine?
The InChIKey is IBISQCJPMAVWIG-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H12N2S/c1-4-6(5-10-3)7(8)9-2/h4H,1-2,5,8H2,3H3/b7-6+.
What are the key properties of (1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine?
(1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine has a molecular weight of 156.25 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(methylideneamino)-2-(methylsulfanylmethyl)buta-1,3-dien-1-amine is sourced from PubChem (CID 143501917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).