N,N-bis(1,1,2,2,2-pentadeuterioethyl)-4,4-dithiophen-2-ylbut-3-en-2-amine

C16H21NS2 — CID 71752507

IUPACN,N-bis(1,1,2,2,2-pentadeuterioethyl)-4,4-dithiophen-2-ylbut-3-en-2-amine
SMILES[2H]C([2H])([2H])C([2H])([2H])N(C(C)C=C(c1cccs1)c1cccs1)C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C16H21NS2/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/i1D3,2D3,4D2,5D2
InChIKeyCBYWMRHUUVRIAF-IZUSZFKNSA-N
MW301.55 g/mol
LogP4.97
Rot. Bonds8

About N,N-bis(1,1,2,2,2-pentadeuterioethyl)-4,4-dithiophen-2-ylbut-3-en-2-amine

N,N-bis(1,1,2,2,2-pentadeuterioethyl)-4,4-dithiophen-2-ylbut-3-en-2-amine (PubChem CID 71752507) has the molecular formula C16H21NS2 and a molecular weight of 301.55 g/mol. Its IUPAC name is N,N-bis(1,1,2,2,2-pentadeuterioethyl)-4,4-dithiophen-2-ylbut-3-en-2-amine.

Molecular Properties

Compound NameN,N-bis(1,1,2,2,2-pentadeuterioethyl)-4,4-dithiophen-2-ylbut-3-en-2-amine
PubChem CID71752507
Molecular FormulaC16H21NS2
Molecular Weight301.55 g/mol
Exact Mass301.17
IUPAC NameN,N-bis(1,1,2,2,2-pentadeuterioethyl)-4,4-dithiophen-2-ylbut-3-en-2-amine
SMILES[2H]C([2H])([2H])C([2H])([2H])N(C(C)C=C(c1cccs1)c1cccs1)C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C16H21NS2/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/i1D3,2D3,4D2,5D2
InChIKeyCBYWMRHUUVRIAF-IZUSZFKNSA-N
XLogP4.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.55
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-bis(1,1,2,2,2-pentadeuterioethyl)-4,4-dithiophen-2-ylbut-3-en-2-amine with MolForge

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Related Compounds

4,4-dithiophen-2-yl-N,N-bis(trideuteriomethyl)but-3-en-2-amine
CID 131847003
2-(1-thiophen-2-ylprop-1-enyl)thiophene
CID 154192160
4-amino-1-thiophen-2-ylpentan-1-one
CID 116571816
2-[(2-oxo-2-thiophen-2-ylethyl)-propan-2-ylamino]acetamide
CID 60679972
N-(4-hydroxybutan-2-yl)thiophene-2-carboxamide
CID 81041290
2-[(E)-2-methyloct-3-en-4-yl]thiophene
CID 146324336
(Z)-2-thiophen-2-ylprop-1-en-1-amine
CID 89332768
propan-2-amine;thiophene-2-carboxylic acid
CID 174701743
N-[2-(thiophene-2-carbonylamino)propyl]thiophene-2-carboxamide
CID 2837035
2-[1-phenyl-2-[2-[2-[2-[2-[2-(2-phenyl-2-thiophen-2-ylethenyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]thiophene
CID 59120118
(Z,3S)-3-amino-2-thiophen-2-ylprop-1-ene-1,3-diol
CID 124638952
prop-2-enyl (2S)-2-(thiophene-2-carbonylamino)propanoate
CID 97003904

Frequently Asked Questions

What is the IUPAC name of N,N-bis(1,1,2,2,2-pentadeuterioethyl)-4,4-dithiophen-2-ylbut-3-en-2-amine?
The IUPAC name of N,N-bis(1,1,2,2,2-pentadeuterioethyl)-4,4-dithiophen-2-ylbut-3-en-2-amine (CID 71752507) is N,N-bis(1,1,2,2,2-pentadeuterioethyl)-4,4-dithiophen-2-ylbut-3-en-2-amine.
What is the SMILES notation for N,N-bis(1,1,2,2,2-pentadeuterioethyl)-4,4-dithiophen-2-ylbut-3-en-2-amine?
The canonical SMILES for N,N-bis(1,1,2,2,2-pentadeuterioethyl)-4,4-dithiophen-2-ylbut-3-en-2-amine is [2H]C([2H])([2H])C([2H])([2H])N(C(C)C=C(c1cccs1)c1cccs1)C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of N,N-bis(1,1,2,2,2-pentadeuterioethyl)-4,4-dithiophen-2-ylbut-3-en-2-amine?
The InChIKey is CBYWMRHUUVRIAF-IZUSZFKNSA-N. The full InChI is InChI=1S/C16H21NS2/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/i1D3,2D3,4D2,5D2.
What are the key properties of N,N-bis(1,1,2,2,2-pentadeuterioethyl)-4,4-dithiophen-2-ylbut-3-en-2-amine?
N,N-bis(1,1,2,2,2-pentadeuterioethyl)-4,4-dithiophen-2-ylbut-3-en-2-amine has a molecular weight of 301.55 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1,1,2,2,2-pentadeuterioethyl)-4,4-dithiophen-2-ylbut-3-en-2-amine is sourced from PubChem (CID 71752507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).