3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide

C21H27IN4OS — CID 111749402

IUPAC3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(N)=O)c1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C21H26N4OS.HI/c1-23-21(24-13-16-6-5-7-18(12-16)20(22)26)25-11-10-17(14-25)15-27-19-8-3-2-4-9-19;/h2-9,12,17H,10-11,13-15H2,1H3,(H2,22,26)(H,23,24);1H
InChIKeyGXXVZNCFMUIMOF-UHFFFAOYSA-N
MW510.45 g/mol
LogP3.59
Rot. Bonds6

About 3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide

3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111749402) has the molecular formula C21H27IN4OS and a molecular weight of 510.45 g/mol. Its IUPAC name is 3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111749402
Molecular FormulaC21H27IN4OS
Molecular Weight510.45 g/mol
Exact Mass510.10
IUPAC Name3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(N)=O)c1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C21H26N4OS.HI/c1-23-21(24-13-16-6-5-7-18(12-16)20(22)26)25-11-10-17(14-25)15-27-19-8-3-2-4-9-19;/h2-9,12,17H,10-11,13-15H2,1H3,(H2,22,26)(H,23,24);1H
InChIKeyGXXVZNCFMUIMOF-UHFFFAOYSA-N
XLogP3.59
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
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-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111737118
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-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749292
N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748830
2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111749235
3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111725008
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 111725009
N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119162607
N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749151
N-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111749012
N-(2-bromoprop-2-enyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119145442

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide (CID 111749402) is 3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCc1cccc(C(N)=O)c1)N1CCC(CSc2ccccc2)C1.I.
What is the InChIKey of 3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is GXXVZNCFMUIMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS.HI/c1-23-21(24-13-16-6-5-7-18(12-16)20(22)26)25-11-10-17(14-25)15-27-19-8-3-2-4-9-19;/h2-9,12,17H,10-11,13-15H2,1H3,(H2,22,26)(H,23,24);1H.
What are the key properties of 3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 510.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111749402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).