methanamine;(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine

C12H24N2S — CID 168964961

IUPACmethanamine;(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine
SMILESC=C(C)/C(=C\C=C/C)NCCSC.CN
InChIInChI=1S/C11H19NS.CH5N/c1-5-6-7-11(10(2)3)12-8-9-13-4;1-2/h5-7,12H,2,8-9H2,1,3-4H3;2H2,1H3/b6-5-,11-7+;
InChIKeyCSTJXKMAMPWLLZ-ZHWADORCSA-N
MW228.40 g/mol
LogP2.55
Rot. Bonds6

About methanamine;(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine

methanamine;(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine (PubChem CID 168964961) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is methanamine;(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Namemethanamine;(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine
PubChem CID168964961
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Namemethanamine;(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine
SMILESC=C(C)/C(=C\C=C/C)NCCSC.CN
InChIInChI=1S/C11H19NS.CH5N/c1-5-6-7-11(10(2)3)12-8-9-13-4;1-2/h5-7,12H,2,8-9H2,1,3-4H3;2H2,1H3/b6-5-,11-7+;
InChIKeyCSTJXKMAMPWLLZ-ZHWADORCSA-N
XLogP2.55
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methanamine;(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine with MolForge

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Launch Full Analysis

Related Compounds

(1E)-1-[(2E)-2-prop-2-enylidenethiomorpholin-3-ylidene]propan-2-amine
CID 88266701
(2E,3E)-3-(2-methylpropylidene)-2-prop-2-enylidenethiomorpholine
CID 89129886
N'-[(3E,5E)-6-methylsulfanylhepta-3,5-dien-3-yl]pentane-1,5-diamine
CID 89209288
(3E,5E)-3,6-dimethyl-N-(2-methylsulfanylpropyl)octa-3,5-dien-2-amine
CID 89291986
5-[(Z)-2-methylsulfanylethenyl]-1,2,3,6-tetrahydropyridine
CID 89293783
5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methyl-4H-1,4-thiazine
CID 89341111
(2S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propyl-1,2-dihydropyrrole
CID 118401251
7-Ethyl-8-methylidene-2-thia-7,12-diazabicyclo[7.5.0]tetradeca-1(9),5-diene
CID 123675159
(3Z,5E)-5-(propan-2-ylamino)hepta-3,5-diene-2-thiol
CID 131981081
(1Z,3E,5Z)-3,4,7-trimethyl-6-(methylamino)octa-1,3,5,7-tetraene-1-thiol
CID 132151472
[[(3E)-5-[(Z)-2-aminoethenyl]-6-methylhepta-1,3,5-trien-3-yl]amino]methanethiol
CID 132155907
N'-[(3Z,6E,8Z)-8-[(2Z,4E,6E)-5-methylnona-2,4,6-trien-4-yl]sulfanyldeca-1,3,6,8-tetraen-2-yl]butane-1,4-diamine
CID 134172210

Frequently Asked Questions

What is the IUPAC name of methanamine;(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine?
The IUPAC name of methanamine;(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine (CID 168964961) is methanamine;(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine.
What is the SMILES notation for methanamine;(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine?
The canonical SMILES for methanamine;(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine is C=C(C)/C(=C\C=C/C)NCCSC.CN.
What is the InChIKey of methanamine;(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine?
The InChIKey is CSTJXKMAMPWLLZ-ZHWADORCSA-N. The full InChI is InChI=1S/C11H19NS.CH5N/c1-5-6-7-11(10(2)3)12-8-9-13-4;1-2/h5-7,12H,2,8-9H2,1,3-4H3;2H2,1H3/b6-5-,11-7+;.
What are the key properties of methanamine;(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine?
methanamine;(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine has a molecular weight of 228.40 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 168964961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).