(3Z,5E)-5-methylsulfanyl-N-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-amine

C11H17NS — CID 129144376

IUPAC(3Z,5E)-5-methylsulfanyl-N-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(=C/C)SC)N/C=C/C
InChIInChI=1S/C11H17NS/c1-5-9-12-10(3)7-8-11(6-2)13-4/h5-9,12H,3H2,1-2,4H3/b8-7-,9-5+,11-6+
InChIKeyDPEGEWIXVLFKKZ-TWFQKEQASA-N
MW195.33 g/mol
LogP3.45
Rot. Bonds5

About (3Z,5E)-5-methylsulfanyl-N-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-amine

(3Z,5E)-5-methylsulfanyl-N-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-amine (PubChem CID 129144376) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is (3Z,5E)-5-methylsulfanyl-N-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z,5E)-5-methylsulfanyl-N-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-amine
PubChem CID129144376
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name(3Z,5E)-5-methylsulfanyl-N-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(=C/C)SC)N/C=C/C
InChIInChI=1S/C11H17NS/c1-5-9-12-10(3)7-8-11(6-2)13-4/h5-9,12H,3H2,1-2,4H3/b8-7-,9-5+,11-6+
InChIKeyDPEGEWIXVLFKKZ-TWFQKEQASA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-methyl N-[(E)-prop-1-enyl]carbamothioate
CID 142901647
(3Z)-6-methyl-N-[(1E,3Z)-5-methylhexa-1,3,5-trienyl]hepta-1,3-dien-2-amine
CID 170143241
N-[(Z)-prop-1-enyl]prop-2-enamide
CID 89246615
(2Z,4E,6Z)-4-methylsulfanylocta-2,4,6-triene
CID 126714588
(1Z)-N-methyl-3-methylsulfanylbuta-1,3-dien-1-amine
CID 148853023
(2Z,4E)-4-methylsulfanylhepta-2,4-diene
CID 89346881
(Z)-N-[(3Z)-4-iodobuta-1,3-dien-2-yl]-N',N'-dimethylethene-1,2-diamine
CID 134482442
N-[(Z)-prop-1-enyl]acetamide
CID 5325885
2-methylhepta-1,3,5-triene
CID 54571604
ethane;1-fluoro-4-methylbenzene;1-[(3Z,5E)-5-methylsulfanylhepta-1,3,5-trien-2-yl]cyclopentene
CID 142916039
(3E,5Z)-3-methylsulfanylhepta-1,3,5-triene
CID 89470385
1-methylidene-3-[(Z)-prop-1-enyl]urea
CID 142847691

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-methylsulfanyl-N-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-amine?
The IUPAC name of (3Z,5E)-5-methylsulfanyl-N-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-amine (CID 129144376) is (3Z,5E)-5-methylsulfanyl-N-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z,5E)-5-methylsulfanyl-N-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-amine?
The canonical SMILES for (3Z,5E)-5-methylsulfanyl-N-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-amine is C=C(/C=C\C(=C/C)SC)N/C=C/C.
What is the InChIKey of (3Z,5E)-5-methylsulfanyl-N-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-amine?
The InChIKey is DPEGEWIXVLFKKZ-TWFQKEQASA-N. The full InChI is InChI=1S/C11H17NS/c1-5-9-12-10(3)7-8-11(6-2)13-4/h5-9,12H,3H2,1-2,4H3/b8-7-,9-5+,11-6+.
What are the key properties of (3Z,5E)-5-methylsulfanyl-N-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-amine?
(3Z,5E)-5-methylsulfanyl-N-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-amine has a molecular weight of 195.33 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-methylsulfanyl-N-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-amine is sourced from PubChem (CID 129144376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).