1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile

C12H13N3S — CID 103203285

IUPAC1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CNCc2ccsc2)cc1C#N
InChIInChI=1S/C12H13N3S/c1-15-8-11(4-12(15)5-13)7-14-6-10-2-3-16-9-10/h2-4,8-9,14H,6-7H2,1H3
InChIKeyXNFJTLREGOIFLA-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.25
Rot. Bonds4

About 1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile

1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile (PubChem CID 103203285) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile
PubChem CID103203285
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CNCc2ccsc2)cc1C#N
InChIInChI=1S/C12H13N3S/c1-15-8-11(4-12(15)5-13)7-14-6-10-2-3-16-9-10/h2-4,8-9,14H,6-7H2,1H3
InChIKeyXNFJTLREGOIFLA-UHFFFAOYSA-N
XLogP2.25
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203340
1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103203215
1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile
CID 103202437
4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203040
4-[(2-methoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202449
4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203579
4-[[(6-methoxy-3-pyridinyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202639
1-(1-methylpyrrol-3-yl)-N-(thiophen-3-ylmethyl)methanamine
CID 66399003
1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile
CID 103203468
4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202564
1-methyl-4-[(1,3-thiazol-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 103203387
1-methyl-4-[[(1-methylcyclopentyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103203301

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile (CID 103203285) is 1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile is Cn1cc(CNCc2ccsc2)cc1C#N.
What is the InChIKey of 1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile?
The InChIKey is XNFJTLREGOIFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-15-8-11(4-12(15)5-13)7-14-6-10-2-3-16-9-10/h2-4,8-9,14H,6-7H2,1H3.
What are the key properties of 1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile?
1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile has a molecular weight of 231.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 103203285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).