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

C11H17N3OS — CID 103203608

IUPAC1-methyl-4-[(3-methylsulfinylpropylamino)methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CNCCCS(C)=O)cc1C#N
InChIInChI=1S/C11H17N3OS/c1-14-9-10(6-11(14)7-12)8-13-4-3-5-16(2)15/h6,9,13H,3-5,8H2,1-2H3
InChIKeyWTXSVZXWIJNAJY-UHFFFAOYSA-N
MW239.34 g/mol
LogP0.75
Rot. Bonds6

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

1-methyl-4-[(3-methylsulfinylpropylamino)methyl]pyrrole-2-carbonitrile (PubChem CID 103203608) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-methyl-4-[(3-methylsulfinylpropylamino)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[(3-methylsulfinylpropylamino)methyl]pyrrole-2-carbonitrile
PubChem CID103203608
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name1-methyl-4-[(3-methylsulfinylpropylamino)methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CNCCCS(C)=O)cc1C#N
InChIInChI=1S/C11H17N3OS/c1-14-9-10(6-11(14)7-12)8-13-4-3-5-16(2)15/h6,9,13H,3-5,8H2,1-2H3
InChIKeyWTXSVZXWIJNAJY-UHFFFAOYSA-N
XLogP0.75
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202449
4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103527016
4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203340
1-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]pyrrole-2-carbonitrile
CID 103203399
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-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203579
1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile
CID 103527727
1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103203215
2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile
CID 106787863
2,6-difluoro-4-[(3-methylsulfinylpropylamino)methyl]phenol
CID 113251430
4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202587

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3-methylsulfinylpropylamino)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-4-[(3-methylsulfinylpropylamino)methyl]pyrrole-2-carbonitrile (CID 103203608) is 1-methyl-4-[(3-methylsulfinylpropylamino)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-[(3-methylsulfinylpropylamino)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-4-[(3-methylsulfinylpropylamino)methyl]pyrrole-2-carbonitrile is Cn1cc(CNCCCS(C)=O)cc1C#N.
What is the InChIKey of 1-methyl-4-[(3-methylsulfinylpropylamino)methyl]pyrrole-2-carbonitrile?
The InChIKey is WTXSVZXWIJNAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-14-9-10(6-11(14)7-12)8-13-4-3-5-16(2)15/h6,9,13H,3-5,8H2,1-2H3.
What are the key properties of 1-methyl-4-[(3-methylsulfinylpropylamino)methyl]pyrrole-2-carbonitrile?
1-methyl-4-[(3-methylsulfinylpropylamino)methyl]pyrrole-2-carbonitrile has a molecular weight of 239.34 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3-methylsulfinylpropylamino)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 103203608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).