N,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine;hydrochloride

C16H22ClNS2 — CID 8585

IUPACN,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine;hydrochloride
SMILESCCN(CC)C(C)C=C(c1cccs1)c1cccs1.Cl
InChIInChI=1S/C16H21NS2.ClH/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16;/h6-13H,4-5H2,1-3H3;1H
InChIKeyAOBYZQVXPIBGCZ-UHFFFAOYSA-N
MW327.95 g/mol
LogP5.39
Rot. Bonds6

About N,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine;hydrochloride

N,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine;hydrochloride (PubChem CID 8585) has the molecular formula C16H22ClNS2 and a molecular weight of 327.95 g/mol. Its IUPAC name is N,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine;hydrochloride
PubChem CID8585
Molecular FormulaC16H22ClNS2
Molecular Weight327.95 g/mol
Exact Mass327.09
IUPAC NameN,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine;hydrochloride
SMILESCCN(CC)C(C)C=C(c1cccs1)c1cccs1.Cl
InChIInChI=1S/C16H21NS2.ClH/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16;/h6-13H,4-5H2,1-3H3;1H
InChIKeyAOBYZQVXPIBGCZ-UHFFFAOYSA-N
XLogP5.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.95
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine;hydrochloride?
The IUPAC name of N,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine;hydrochloride (CID 8585) is N,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine;hydrochloride.
What is the SMILES notation for N,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine;hydrochloride?
The canonical SMILES for N,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine;hydrochloride is CCN(CC)C(C)C=C(c1cccs1)c1cccs1.Cl.
What is the InChIKey of N,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine;hydrochloride?
The InChIKey is AOBYZQVXPIBGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS2.ClH/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16;/h6-13H,4-5H2,1-3H3;1H.
What are the key properties of N,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine;hydrochloride?
N,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine;hydrochloride has a molecular weight of 327.95 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine;hydrochloride is sourced from PubChem (CID 8585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).