5-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]thiophene-3-carbonitrile

C12H13N3S — CID 79613805

IUPAC5-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]thiophene-3-carbonitrile
SMILESCc1ccc(C)n1NCc1cc(C#N)cs1
InChIInChI=1S/C12H13N3S/c1-9-3-4-10(2)15(9)14-7-12-5-11(6-13)8-16-12/h3-5,8,14H,7H2,1-2H3
InChIKeyMAVPKKQVBICKEB-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.78
Rot. Bonds3

About 5-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]thiophene-3-carbonitrile

5-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]thiophene-3-carbonitrile (PubChem CID 79613805) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 5-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]thiophene-3-carbonitrile
PubChem CID79613805
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name5-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]thiophene-3-carbonitrile
SMILESCc1ccc(C)n1NCc1cc(C#N)cs1
InChIInChI=1S/C12H13N3S/c1-9-3-4-10(2)15(9)14-7-12-5-11(6-13)8-16-12/h3-5,8,14H,7H2,1-2H3
InChIKeyMAVPKKQVBICKEB-UHFFFAOYSA-N
XLogP2.78
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(sulfanylamino)methyl]thiophene-3-carbonitrile
CID 163226439
5-[[(6-methyl-2-pyridinyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79552994
5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile
CID 107803270
5-[[(3-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile
CID 115735493
5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile
CID 79544750
5-[[(2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile
CID 79614650
5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carbonitrile
CID 115673653
5-[(1-phenylpropylamino)methyl]thiophene-3-carbonitrile
CID 79553082
5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile
CID 79614263
5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile
CID 79613761
5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile
CID 79605584
5-[[(4-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile
CID 115735515

Frequently Asked Questions

What is the IUPAC name of 5-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]thiophene-3-carbonitrile (CID 79613805) is 5-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]thiophene-3-carbonitrile is Cc1ccc(C)n1NCc1cc(C#N)cs1.
What is the InChIKey of 5-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]thiophene-3-carbonitrile?
The InChIKey is MAVPKKQVBICKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-9-3-4-10(2)15(9)14-7-12-5-11(6-13)8-16-12/h3-5,8,14H,7H2,1-2H3.
What are the key properties of 5-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]thiophene-3-carbonitrile?
5-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]thiophene-3-carbonitrile has a molecular weight of 231.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79613805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).