N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide

C20H27IN4S — CID 111748994

IUPACN'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccccn1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C20H26N4S.HI/c1-21-20(23-13-10-18-7-5-6-12-22-18)24-14-11-17(15-24)16-25-19-8-3-2-4-9-19;/h2-9,12,17H,10-11,13-16H2,1H3,(H,21,23);1H
InChIKeyYQTYGQQMTGNTRI-UHFFFAOYSA-N
MW482.44 g/mol
LogP3.93
Rot. Bonds6

About N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111748994) has the molecular formula C20H27IN4S and a molecular weight of 482.44 g/mol. Its IUPAC name is N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111748994
Molecular FormulaC20H27IN4S
Molecular Weight482.44 g/mol
Exact Mass482.10
IUPAC NameN'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccccn1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C20H26N4S.HI/c1-21-20(23-13-10-18-7-5-6-12-22-18)24-14-11-17(15-24)16-25-19-8-3-2-4-9-19;/h2-9,12,17H,10-11,13-16H2,1H3,(H,21,23);1H
InChIKeyYQTYGQQMTGNTRI-UHFFFAOYSA-N
XLogP3.93
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 53.93
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

N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749144
N'-methyl-3-phenyl-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111723138
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749609
N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111748964
N-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111749012
N-(2-ethylsulfonylethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749492
N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748831
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749496
N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111749284
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749524
N-(2-bromoprop-2-enyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119145442

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111748994) is N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1ccccn1)N1CCC(CSc2ccccc2)C1.I.
What is the InChIKey of N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is YQTYGQQMTGNTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S.HI/c1-21-20(23-13-10-18-7-5-6-12-22-18)24-14-11-17(15-24)16-25-19-8-3-2-4-9-19;/h2-9,12,17H,10-11,13-16H2,1H3,(H,21,23);1H.
What are the key properties of N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 482.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111748994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).