3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2,4-dicarbonitrile

C13H19N5S — CID 106044905

IUPAC3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2,4-dicarbonitrile
SMILESCC(C)N(C)CCCNc1sc(C#N)c(N)c1C#N
InChIInChI=1S/C13H19N5S/c1-9(2)18(3)6-4-5-17-13-10(7-14)12(16)11(8-15)19-13/h9,17H,4-6,16H2,1-3H3
InChIKeyZLPKEOIFHFPWQZ-UHFFFAOYSA-N
MW277.40 g/mol
LogP2.22
Rot. Bonds6

About 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2,4-dicarbonitrile

3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2,4-dicarbonitrile (PubChem CID 106044905) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2,4-dicarbonitrile.

Molecular Properties

Compound Name3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2,4-dicarbonitrile
PubChem CID106044905
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC Name3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2,4-dicarbonitrile
SMILESCC(C)N(C)CCCNc1sc(C#N)c(N)c1C#N
InChIInChI=1S/C13H19N5S/c1-9(2)18(3)6-4-5-17-13-10(7-14)12(16)11(8-15)19-13/h9,17H,4-6,16H2,1-3H3
InChIKeyZLPKEOIFHFPWQZ-UHFFFAOYSA-N
XLogP2.22
TPSA88.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 52.22
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-cyano-2-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-3-carboxamide
CID 106044889
3-amino-5-(3-methoxypropylamino)thiophene-2,4-dicarbonitrile
CID 103426993
3-amino-5-(pentylamino)thiophene-2,4-dicarbonitrile
CID 103425366
3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarbonitrile
CID 103423501
3-amino-5-[3-(dimethylamino)propylamino]-4-methoxythiophene-2-carbonitrile
CID 103426197
4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile
CID 103426163
1-[3-amino-4-methoxy-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophen-2-yl]ethanone
CID 106045062
3-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]thiophene-2,4-dicarbonitrile
CID 103425718
methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate
CID 103507086
3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile
CID 103508812
2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile
CID 114139297
3-amino-4-cyano-N-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxamide
CID 103426161

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2,4-dicarbonitrile?
The IUPAC name of 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2,4-dicarbonitrile (CID 106044905) is 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2,4-dicarbonitrile.
What is the SMILES notation for 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2,4-dicarbonitrile?
The canonical SMILES for 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2,4-dicarbonitrile is CC(C)N(C)CCCNc1sc(C#N)c(N)c1C#N.
What is the InChIKey of 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2,4-dicarbonitrile?
The InChIKey is ZLPKEOIFHFPWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S/c1-9(2)18(3)6-4-5-17-13-10(7-14)12(16)11(8-15)19-13/h9,17H,4-6,16H2,1-3H3.
What are the key properties of 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2,4-dicarbonitrile?
3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2,4-dicarbonitrile has a molecular weight of 277.40 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2,4-dicarbonitrile is sourced from PubChem (CID 106044905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).