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

C11H19NS — CID 168964962

IUPAC(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine
SMILESC=C(C)/C(=C\C=C/C)NCCSC
InChIInChI=1S/C11H19NS/c1-5-6-7-11(10(2)3)12-8-9-13-4/h5-7,12H,2,8-9H2,1,3-4H3/b6-5-,11-7+
InChIKeyPNJLRHLREGSVOY-GNLLZQBYSA-N
MW197.35 g/mol
LogP2.98
Rot. Bonds6

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

(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine (PubChem CID 168964962) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is (3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine
PubChem CID168964962
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine
SMILESC=C(C)/C(=C\C=C/C)NCCSC
InChIInChI=1S/C11H19NS/c1-5-6-7-11(10(2)3)12-8-9-13-4/h5-7,12H,2,8-9H2,1,3-4H3/b6-5-,11-7+
InChIKeyPNJLRHLREGSVOY-GNLLZQBYSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z,6E)-6-[(E)-1-(3-fluoro-3-methylbut-1-en-2-yl)sulfanylprop-1-en-2-yl]-N-(2-methylbutyl)-3-methylideneocta-1,4,6-trien-2-amine
CID 145023882
1-methyl-N-(2-methylsulfanylethyl)cyclohexa-2,4-dien-1-amine
CID 68440692
2,3-dimethyl-2-methylsulfanyl-1H-pyridine
CID 69615313
(4Z)-3-methylidene-N-propylhexa-1,4-dien-2-amine
CID 88586508
(2E,3E)-3-(2-methylpropylidene)-2-prop-2-enylidenethiomorpholine
CID 89129886
(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
2-(3-ethylidene-1H-pyrrol-2-ylidene)ethanethial
CID 123827472
1-(6-Methylhepta-3,5-dien-2-ylamino)ethanethiol
CID 123940785

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine (CID 168964962) is (3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine is C=C(C)/C(=C\C=C/C)NCCSC.
What is the InChIKey of (3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine?
The InChIKey is PNJLRHLREGSVOY-GNLLZQBYSA-N. The full InChI is InChI=1S/C11H19NS/c1-5-6-7-11(10(2)3)12-8-9-13-4/h5-7,12H,2,8-9H2,1,3-4H3/b6-5-,11-7+.
What are the key properties of (3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine?
(3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine has a molecular weight of 197.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-2-methyl-N-(2-methylsulfanylethyl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 168964962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).