N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C20H33IN4S — CID 111749524

IUPACN'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(C)CC1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C20H32N4S.HI/c1-21-20(22-14-17-8-11-23(2)12-9-17)24-13-10-18(15-24)16-25-19-6-4-3-5-7-19;/h3-7,17-18H,8-16H2,1-2H3,(H,21,22);1H
InChIKeyZJLNLCURTYDWMQ-UHFFFAOYSA-N
MW488.48 g/mol
LogP3.64
Rot. Bonds5

About N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111749524) has the molecular formula C20H33IN4S and a molecular weight of 488.48 g/mol. Its IUPAC name is N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111749524
Molecular FormulaC20H33IN4S
Molecular Weight488.48 g/mol
Exact Mass488.15
IUPAC NameN'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(C)CC1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C20H32N4S.HI/c1-21-20(22-14-17-8-11-23(2)12-9-17)24-13-10-18(15-24)16-25-19-6-4-3-5-7-19;/h3-7,17-18H,8-16H2,1-2H3,(H,21,22);1H
InChIKeyZJLNLCURTYDWMQ-UHFFFAOYSA-N
XLogP3.64
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 53.64
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,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
N-(2-bromoprop-2-enyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119145442
N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748660
N'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748799
N-(2-ethylsulfonylethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749492
N-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111749012
N-(4-ethoxybutyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749529
N-(furan-2-ylmethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748677
N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749400
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749628
N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111748791
N'-methyl-N-(4-morpholin-4-ylbutyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748691

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111749524) is N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCN(C)CC1)N1CCC(CSc2ccccc2)C1.I.
What is the InChIKey of N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ZJLNLCURTYDWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4S.HI/c1-21-20(22-14-17-8-11-23(2)12-9-17)24-13-10-18(15-24)16-25-19-6-4-3-5-7-19;/h3-7,17-18H,8-16H2,1-2H3,(H,21,22);1H.
What are the key properties of N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 488.48 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111749524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).