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

C11H18N4OS — CID 103426197

IUPAC3-amino-5-[3-(dimethylamino)propylamino]-4-methoxythiophene-2-carbonitrile
SMILESCOc1c(NCCCN(C)C)sc(C#N)c1N
InChIInChI=1S/C11H18N4OS/c1-15(2)6-4-5-14-11-10(16-3)9(13)8(7-12)17-11/h14H,4-6,13H2,1-3H3
InChIKeyCXOXQYPUUSAFFQ-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.57
Rot. Bonds6

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

3-amino-5-[3-(dimethylamino)propylamino]-4-methoxythiophene-2-carbonitrile (PubChem CID 103426197) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 3-amino-5-[3-(dimethylamino)propylamino]-4-methoxythiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[3-(dimethylamino)propylamino]-4-methoxythiophene-2-carbonitrile
PubChem CID103426197
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name3-amino-5-[3-(dimethylamino)propylamino]-4-methoxythiophene-2-carbonitrile
SMILESCOc1c(NCCCN(C)C)sc(C#N)c1N
InChIInChI=1S/C11H18N4OS/c1-15(2)6-4-5-14-11-10(16-3)9(13)8(7-12)17-11/h14H,4-6,13H2,1-3H3
InChIKeyCXOXQYPUUSAFFQ-UHFFFAOYSA-N
XLogP1.57
TPSA74.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.57
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

3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2,4-dicarbonitrile
CID 106044905
methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate
CID 103424377
3-amino-4-methoxy-5-(2-morpholin-4-ylethylamino)thiophene-2-carbonitrile
CID 103426135
4-amino-5-cyano-2-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-3-carboxamide
CID 106044889
3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carbonitrile
CID 114185637
3-amino-5-(3-methoxypropylamino)thiophene-2,4-dicarbonitrile
CID 103426993
3-amino-5-[5-(diethylamino)pentan-2-ylamino]-4-methoxythiophene-2-carbonitrile
CID 103425750
3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophene-2-carbonitrile
CID 103432129
1-[3-amino-4-methoxy-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophen-2-yl]ethanone
CID 106045062
3-amino-4-methoxy-5-(octan-4-ylamino)thiophene-2-carbonitrile
CID 106029269
3-amino-4-methoxy-5-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-2-carbonitrile
CID 106029415
4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile
CID 103426163

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-(dimethylamino)propylamino]-4-methoxythiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-[3-(dimethylamino)propylamino]-4-methoxythiophene-2-carbonitrile (CID 103426197) is 3-amino-5-[3-(dimethylamino)propylamino]-4-methoxythiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-[3-(dimethylamino)propylamino]-4-methoxythiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-[3-(dimethylamino)propylamino]-4-methoxythiophene-2-carbonitrile is COc1c(NCCCN(C)C)sc(C#N)c1N.
What is the InChIKey of 3-amino-5-[3-(dimethylamino)propylamino]-4-methoxythiophene-2-carbonitrile?
The InChIKey is CXOXQYPUUSAFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-15(2)6-4-5-14-11-10(16-3)9(13)8(7-12)17-11/h14H,4-6,13H2,1-3H3.
What are the key properties of 3-amino-5-[3-(dimethylamino)propylamino]-4-methoxythiophene-2-carbonitrile?
3-amino-5-[3-(dimethylamino)propylamino]-4-methoxythiophene-2-carbonitrile has a molecular weight of 254.36 g/mol, XLogP of 1.57, 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-(dimethylamino)propylamino]-4-methoxythiophene-2-carbonitrile is sourced from PubChem (CID 103426197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).