N-[2-(ethenylamino)ethylsulfanyl]-1-methylpiperidin-4-amine;(3Z)-3-ethylhexa-1,3,5-triene

C18H33N3S — CID 142221918

IUPACN-[2-(ethenylamino)ethylsulfanyl]-1-methylpiperidin-4-amine;(3Z)-3-ethylhexa-1,3,5-triene
SMILESC=C/C=C(\C=C)CC.C=CNCCSNC1CCN(C)CC1
InChIInChI=1S/C10H21N3S.C8H12/c1-3-11-6-9-14-12-10-4-7-13(2)8-5-10;1-4-7-8(5-2)6-3/h3,10-12H,1,4-9H2,2H3;4-5,7H,1-2,6H2,3H3/b;8-7+
InChIKeyAPERGJQSNSRBPP-ILHSMLOTSA-N
MW323.55 g/mol
LogP3.75
Rot. Bonds9

About N-[2-(ethenylamino)ethylsulfanyl]-1-methylpiperidin-4-amine;(3Z)-3-ethylhexa-1,3,5-triene

N-[2-(ethenylamino)ethylsulfanyl]-1-methylpiperidin-4-amine;(3Z)-3-ethylhexa-1,3,5-triene (PubChem CID 142221918) has the molecular formula C18H33N3S and a molecular weight of 323.55 g/mol. Its IUPAC name is N-[2-(ethenylamino)ethylsulfanyl]-1-methylpiperidin-4-amine;(3Z)-3-ethylhexa-1,3,5-triene.

Molecular Properties

Compound NameN-[2-(ethenylamino)ethylsulfanyl]-1-methylpiperidin-4-amine;(3Z)-3-ethylhexa-1,3,5-triene
PubChem CID142221918
Molecular FormulaC18H33N3S
Molecular Weight323.55 g/mol
Exact Mass323.24
IUPAC NameN-[2-(ethenylamino)ethylsulfanyl]-1-methylpiperidin-4-amine;(3Z)-3-ethylhexa-1,3,5-triene
SMILESC=C/C=C(\C=C)CC.C=CNCCSNC1CCN(C)CC1
InChIInChI=1S/C10H21N3S.C8H12/c1-3-11-6-9-14-12-10-4-7-13(2)8-5-10;1-4-7-8(5-2)6-3/h3,10-12H,1,4-9H2,2H3;4-5,7H,1-2,6H2,3H3/b;8-7+
InChIKeyAPERGJQSNSRBPP-ILHSMLOTSA-N
XLogP3.75
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(ethenylamino)ethylsulfanyl]-1-methylpiperidin-4-amine;(3Z)-3-ethylhexa-1,3,5-triene?
The IUPAC name of N-[2-(ethenylamino)ethylsulfanyl]-1-methylpiperidin-4-amine;(3Z)-3-ethylhexa-1,3,5-triene (CID 142221918) is N-[2-(ethenylamino)ethylsulfanyl]-1-methylpiperidin-4-amine;(3Z)-3-ethylhexa-1,3,5-triene.
What is the SMILES notation for N-[2-(ethenylamino)ethylsulfanyl]-1-methylpiperidin-4-amine;(3Z)-3-ethylhexa-1,3,5-triene?
The canonical SMILES for N-[2-(ethenylamino)ethylsulfanyl]-1-methylpiperidin-4-amine;(3Z)-3-ethylhexa-1,3,5-triene is C=C/C=C(\C=C)CC.C=CNCCSNC1CCN(C)CC1.
What is the InChIKey of N-[2-(ethenylamino)ethylsulfanyl]-1-methylpiperidin-4-amine;(3Z)-3-ethylhexa-1,3,5-triene?
The InChIKey is APERGJQSNSRBPP-ILHSMLOTSA-N. The full InChI is InChI=1S/C10H21N3S.C8H12/c1-3-11-6-9-14-12-10-4-7-13(2)8-5-10;1-4-7-8(5-2)6-3/h3,10-12H,1,4-9H2,2H3;4-5,7H,1-2,6H2,3H3/b;8-7+.
What are the key properties of N-[2-(ethenylamino)ethylsulfanyl]-1-methylpiperidin-4-amine;(3Z)-3-ethylhexa-1,3,5-triene?
N-[2-(ethenylamino)ethylsulfanyl]-1-methylpiperidin-4-amine;(3Z)-3-ethylhexa-1,3,5-triene has a molecular weight of 323.55 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethenylamino)ethylsulfanyl]-1-methylpiperidin-4-amine;(3Z)-3-ethylhexa-1,3,5-triene is sourced from PubChem (CID 142221918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).