N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C20H30IN5S — CID 111748956

IUPACN'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)Cn1cccn1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C20H29N5S.HI/c1-17(14-25-11-6-10-23-25)13-22-20(21-2)24-12-9-18(15-24)16-26-19-7-4-3-5-8-19;/h3-8,10-11,17-18H,9,12-16H2,1-2H3,(H,21,22);1H
InChIKeyRORISMGDPLDRDY-UHFFFAOYSA-N
MW499.47 g/mol
LogP3.83
Rot. Bonds7

About N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111748956) has the molecular formula C20H30IN5S and a molecular weight of 499.47 g/mol. Its IUPAC name is N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111748956
Molecular FormulaC20H30IN5S
Molecular Weight499.47 g/mol
Exact Mass499.13
IUPAC NameN'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)Cn1cccn1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C20H29N5S.HI/c1-17(14-25-11-6-10-23-25)13-22-20(21-2)24-12-9-18(15-24)16-26-19-7-4-3-5-8-19;/h3-8,10-11,17-18H,9,12-16H2,1-2H3,(H,21,22);1H
InChIKeyRORISMGDPLDRDY-UHFFFAOYSA-N
XLogP3.83
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
N-[2-(2-methoxyphenyl)propyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748818
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749524
N'-methyl-3-(phenylsulfanylmethyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111748814
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'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748994
N-(2-bromoprop-2-enyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119145442
N-(furan-2-ylmethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748677
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749628
N'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748799
methyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254894

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111748956) is N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C)Cn1cccn1)N1CCC(CSc2ccccc2)C1.I.
What is the InChIKey of N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is RORISMGDPLDRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S.HI/c1-17(14-25-11-6-10-23-25)13-22-20(21-2)24-12-9-18(15-24)16-26-19-7-4-3-5-8-19;/h3-8,10-11,17-18H,9,12-16H2,1-2H3,(H,21,22);1H.
What are the key properties of N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 499.47 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111748956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).