(3E,5Z)-N-methyl-N-(methylsulfanylmethyl)hepta-1,3,5-trien-3-amine

C10H17NS — CID 144526916

IUPAC(3E,5Z)-N-methyl-N-(methylsulfanylmethyl)hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C=C/C)N(C)CSC
InChIInChI=1S/C10H17NS/c1-5-7-8-10(6-2)11(3)9-12-4/h5-8H,2,9H2,1,3-4H3/b7-5-,10-8+
InChIKeyOCBHZUQEMAHJEL-SUTBWYPISA-N
MW183.32 g/mol
LogP2.88
Rot. Bonds5

About (3E,5Z)-N-methyl-N-(methylsulfanylmethyl)hepta-1,3,5-trien-3-amine

(3E,5Z)-N-methyl-N-(methylsulfanylmethyl)hepta-1,3,5-trien-3-amine (PubChem CID 144526916) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is (3E,5Z)-N-methyl-N-(methylsulfanylmethyl)hepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5Z)-N-methyl-N-(methylsulfanylmethyl)hepta-1,3,5-trien-3-amine
PubChem CID144526916
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name(3E,5Z)-N-methyl-N-(methylsulfanylmethyl)hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C=C/C)N(C)CSC
InChIInChI=1S/C10H17NS/c1-5-7-8-10(6-2)11(3)9-12-4/h5-8H,2,9H2,1,3-4H3/b7-5-,10-8+
InChIKeyOCBHZUQEMAHJEL-SUTBWYPISA-N
XLogP2.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5Z)-3-methylsulfanylhepta-1,3,5-triene
CID 89470385
ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene
CID 142207373
(3E,5Z)-N-(methylideneamino)-N-(2-methylprop-1-enyl)hepta-1,3,5-trien-3-amine
CID 171543529
(Z)-N-formyl-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]but-2-enamide
CID 167044828
ethane;N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenylhydroxylamine
CID 144754193
N-formyl-4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-methylamino]pentanamide
CID 176933591
[(2E,4Z)-2-ethenylhexa-2,4-dienyl] thiohypochlorite
CID 153339188
(3E,5E,7E,9Z)-6,7-bis(ethenyl)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]undeca-1,3,5,7,9-pentaen-3-amine
CID 146531240
ethane;(5E)-3-ethenylhepta-1,3,5-triene
CID 143978470
(3E,5Z)-N,N-dimethylocta-1,3,5,7-tetraen-3-amine
CID 170211366
[(3E,5Z)-hepta-1,3,5-trien-3-yl] thiohypochlorite
CID 143926212
(3E,5Z)-3-iodohepta-1,3,5-triene
CID 89257521

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-N-methyl-N-(methylsulfanylmethyl)hepta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5Z)-N-methyl-N-(methylsulfanylmethyl)hepta-1,3,5-trien-3-amine (CID 144526916) is (3E,5Z)-N-methyl-N-(methylsulfanylmethyl)hepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5Z)-N-methyl-N-(methylsulfanylmethyl)hepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5Z)-N-methyl-N-(methylsulfanylmethyl)hepta-1,3,5-trien-3-amine is C=C/C(=C\C=C/C)N(C)CSC.
What is the InChIKey of (3E,5Z)-N-methyl-N-(methylsulfanylmethyl)hepta-1,3,5-trien-3-amine?
The InChIKey is OCBHZUQEMAHJEL-SUTBWYPISA-N. The full InChI is InChI=1S/C10H17NS/c1-5-7-8-10(6-2)11(3)9-12-4/h5-8H,2,9H2,1,3-4H3/b7-5-,10-8+.
What are the key properties of (3E,5Z)-N-methyl-N-(methylsulfanylmethyl)hepta-1,3,5-trien-3-amine?
(3E,5Z)-N-methyl-N-(methylsulfanylmethyl)hepta-1,3,5-trien-3-amine has a molecular weight of 183.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-methyl-N-(methylsulfanylmethyl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 144526916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).