N-[(3-cyanophenyl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C21H25IN4S — CID 111749292

IUPACN-[(3-cyanophenyl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C#N)c1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C21H24N4S.HI/c1-23-21(24-14-18-7-5-6-17(12-18)13-22)25-11-10-19(15-25)16-26-20-8-3-2-4-9-20;/h2-9,12,19H,10-11,14-16H2,1H3,(H,23,24);1H
InChIKeyIGRMJQWFKZPACX-UHFFFAOYSA-N
MW492.43 g/mol
LogP4.37
Rot. Bonds5

About N-[(3-cyanophenyl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[(3-cyanophenyl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111749292) has the molecular formula C21H25IN4S and a molecular weight of 492.43 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111749292
Molecular FormulaC21H25IN4S
Molecular Weight492.43 g/mol
Exact Mass492.08
IUPAC NameN-[(3-cyanophenyl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C#N)c1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C21H24N4S.HI/c1-23-21(24-14-18-7-5-6-17(12-18)13-22)25-11-10-19(15-25)16-26-20-8-3-2-4-9-20;/h2-9,12,19H,10-11,14-16H2,1H3,(H,23,24);1H
InChIKeyIGRMJQWFKZPACX-UHFFFAOYSA-N
XLogP4.37
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111749402
N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748830
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749151
N-(2-bromoprop-2-enyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119145442
N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749248
N-(furan-2-ylmethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748677
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749524
N-(2-amino-2-oxoethyl)-4-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111748869
N-[(3-cyanophenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727573
N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749640
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749628

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111749292) is N-[(3-cyanophenyl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1cccc(C#N)c1)N1CCC(CSc2ccccc2)C1.I.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is IGRMJQWFKZPACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S.HI/c1-23-21(24-14-18-7-5-6-17(12-18)13-22)25-11-10-19(15-25)16-26-20-8-3-2-4-9-20;/h2-9,12,19H,10-11,14-16H2,1H3,(H,23,24);1H.
What are the key properties of N-[(3-cyanophenyl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[(3-cyanophenyl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 492.43 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111749292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).