2-N,2-N-diethyl-1-benzothiophene-2,5-diamine

C12H16N2S — CID 83917658

IUPAC2-N,2-N-diethyl-1-benzothiophene-2,5-diamine
SMILESCCN(CC)c1cc2cc(N)ccc2s1
InChIInChI=1S/C12H16N2S/c1-3-14(4-2)12-8-9-7-10(13)5-6-11(9)15-12/h5-8H,3-4,13H2,1-2H3
InChIKeyIEFPYXALEZRIHQ-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.33
Rot. Bonds3

About 2-N,2-N-diethyl-1-benzothiophene-2,5-diamine

2-N,2-N-diethyl-1-benzothiophene-2,5-diamine (PubChem CID 83917658) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-N,2-N-diethyl-1-benzothiophene-2,5-diamine.

Molecular Properties

Compound Name2-N,2-N-diethyl-1-benzothiophene-2,5-diamine
PubChem CID83917658
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-N,2-N-diethyl-1-benzothiophene-2,5-diamine
SMILESCCN(CC)c1cc2cc(N)ccc2s1
InChIInChI=1S/C12H16N2S/c1-3-14(4-2)12-8-9-7-10(13)5-6-11(9)15-12/h5-8H,3-4,13H2,1-2H3
InChIKeyIEFPYXALEZRIHQ-UHFFFAOYSA-N
XLogP3.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzothiophene-2,5-diamine
CID 89101949
2-(ethylsulfanylmethyl)-1-benzothiophen-5-amine
CID 117176418
5-amino-N-(cyclopropylmethyl)-N-ethyl-1-benzothiophene-2-carboxamide
CID 63954077
2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate
CID 61308109
5-amino-N-hydroxy-1-benzothiophene-2-carboxamide;ethane
CID 143296605
5-amino-1-benzothiophene-2-carbonyl chloride
CID 18523489
2-N-ethyl-2-N-(2-methylbutyl)-1,3-benzothiazole-2,6-diamine
CID 79478206
2-methylbutyl 5-amino-1-benzothiophene-2-carboxylate
CID 62105155
N,N,5-trimethyl-1-benzothiophen-2-amine
CID 166120724
ethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate
CID 61102517
5-amino-N-(cyclobutylmethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 62860747
1-[3-amino-5-(diethylamino)thiophen-2-yl]propan-1-one
CID 103419253

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-diethyl-1-benzothiophene-2,5-diamine?
The IUPAC name of 2-N,2-N-diethyl-1-benzothiophene-2,5-diamine (CID 83917658) is 2-N,2-N-diethyl-1-benzothiophene-2,5-diamine.
What is the SMILES notation for 2-N,2-N-diethyl-1-benzothiophene-2,5-diamine?
The canonical SMILES for 2-N,2-N-diethyl-1-benzothiophene-2,5-diamine is CCN(CC)c1cc2cc(N)ccc2s1.
What is the InChIKey of 2-N,2-N-diethyl-1-benzothiophene-2,5-diamine?
The InChIKey is IEFPYXALEZRIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-3-14(4-2)12-8-9-7-10(13)5-6-11(9)15-12/h5-8H,3-4,13H2,1-2H3.
What are the key properties of 2-N,2-N-diethyl-1-benzothiophene-2,5-diamine?
2-N,2-N-diethyl-1-benzothiophene-2,5-diamine has a molecular weight of 220.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-diethyl-1-benzothiophene-2,5-diamine is sourced from PubChem (CID 83917658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).