1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile

C13H17N3S — CID 113240156

IUPAC1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile
SMILESC#CCSCCNCc1cc(C#N)n(C)c1C
InChIInChI=1S/C13H17N3S/c1-4-6-17-7-5-15-10-12-8-13(9-14)16(3)11(12)2/h1,8,15H,5-7,10H2,2-3H3
InChIKeyWQDHVHBFPRIBBO-UHFFFAOYSA-N
MW247.37 g/mol
LogP1.66
Rot. Bonds6

About 1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile (PubChem CID 113240156) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile
PubChem CID113240156
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile
SMILESC#CCSCCNCc1cc(C#N)n(C)c1C
InChIInChI=1S/C13H17N3S/c1-4-6-17-7-5-15-10-12-8-13(9-14)16(3)11(12)2/h1,8,15H,5-7,10H2,2-3H3
InChIKeyWQDHVHBFPRIBBO-UHFFFAOYSA-N
XLogP1.66
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103649117
4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103924161
4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115866355
1,5-dimethyl-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile
CID 115584550
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 106426179
1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile
CID 115584427
4-[(cyclopropylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581351
1,5-dimethyl-4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]pyrrole-2-carbonitrile
CID 104626788
4-[(cyclopentylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581124
1,5-dimethyl-4-[[(1-methylcyclobutyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103735836
1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile
CID 115573354
1,5-dimethyl-4-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]pyrrole-2-carbonitrile
CID 115581332

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile (CID 113240156) is 1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile is C#CCSCCNCc1cc(C#N)n(C)c1C.
What is the InChIKey of 1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile?
The InChIKey is WQDHVHBFPRIBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-4-6-17-7-5-15-10-12-8-13(9-14)16(3)11(12)2/h1,8,15H,5-7,10H2,2-3H3.
What are the key properties of 1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile has a molecular weight of 247.37 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 113240156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).