4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile

C13H20N4OS — CID 103426163

IUPAC4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile
SMILESCCC(=O)c1sc(NCCCN(C)C)c(C#N)c1N
InChIInChI=1S/C13H20N4OS/c1-4-10(18)12-11(15)9(8-14)13(19-12)16-6-5-7-17(2)3/h16H,4-7,15H2,1-3H3
InChIKeyARRCWUCIIRYTFN-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.16
Rot. Bonds7

About 4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile

4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile (PubChem CID 103426163) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile
PubChem CID103426163
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile
SMILESCCC(=O)c1sc(NCCCN(C)C)c(C#N)c1N
InChIInChI=1S/C13H20N4OS/c1-4-10(18)12-11(15)9(8-14)13(19-12)16-6-5-7-17(2)3/h16H,4-7,15H2,1-3H3
InChIKeyARRCWUCIIRYTFN-UHFFFAOYSA-N
XLogP2.16
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile
CID 103506050
3-amino-4-cyano-N-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxamide
CID 103426161
4-amino-5-propanoyl-2-(4-propan-2-yloxybutylamino)thiophene-3-carbonitrile
CID 106017458
3-amino-5-(butylamino)-4-cyanothiophene-2-carboxamide
CID 103425232
4-amino-2-(2-piperidin-1-ylethylamino)-5-propanoylthiophene-3-carbonitrile
CID 103508622
3-amino-5-(butylamino)-4-cyano-N-methylthiophene-2-carboxamide
CID 103425215
3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide
CID 103425201
3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide
CID 103427052
4-amino-5-propanoyl-2-(pyridin-4-ylmethylamino)thiophene-3-carbonitrile
CID 103426681
methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate
CID 103507086
1-[3-amino-5-[2-(dimethylamino)ethylamino]-4-methylsulfonylthiophen-2-yl]propan-1-one
CID 103424294
3-amino-4-cyano-5-(3-methoxypropylamino)-N-methylthiophene-2-carboxamide
CID 103426994

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile?
The IUPAC name of 4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile (CID 103426163) is 4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile?
The canonical SMILES for 4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile is CCC(=O)c1sc(NCCCN(C)C)c(C#N)c1N.
What is the InChIKey of 4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile?
The InChIKey is ARRCWUCIIRYTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-4-10(18)12-11(15)9(8-14)13(19-12)16-6-5-7-17(2)3/h16H,4-7,15H2,1-3H3.
What are the key properties of 4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile?
4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile has a molecular weight of 280.40 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile is sourced from PubChem (CID 103426163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).