5-[[(4-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile

C12H11N3S — CID 115735515

IUPAC5-[[(4-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile
SMILESCc1ccnc(NCc2cc(C#N)cs2)c1
InChIInChI=1S/C12H11N3S/c1-9-2-3-14-12(4-9)15-7-11-5-10(6-13)8-16-11/h2-5,8H,7H2,1H3,(H,14,15)
InChIKeyNMAPYQRFCNWSBO-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.94
Rot. Bonds3

About 5-[[(4-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile

5-[[(4-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile (PubChem CID 115735515) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 5-[[(4-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[(4-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile
PubChem CID115735515
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name5-[[(4-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile
SMILESCc1ccnc(NCc2cc(C#N)cs2)c1
InChIInChI=1S/C12H11N3S/c1-9-2-3-14-12(4-9)15-7-11-5-10(6-13)8-16-11/h2-5,8H,7H2,1H3,(H,14,15)
InChIKeyNMAPYQRFCNWSBO-UHFFFAOYSA-N
XLogP2.94
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[(4-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile (CID 115735515) is 5-[[(4-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[(4-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[(4-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile is Cc1ccnc(NCc2cc(C#N)cs2)c1.
What is the InChIKey of 5-[[(4-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile?
The InChIKey is NMAPYQRFCNWSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c1-9-2-3-14-12(4-9)15-7-11-5-10(6-13)8-16-11/h2-5,8H,7H2,1H3,(H,14,15).
What are the key properties of 5-[[(4-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile?
5-[[(4-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile has a molecular weight of 229.31 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 115735515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).