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

C17H26IN3S — CID 111748799

IUPACN'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1CC1C)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C17H25N3S.HI/c1-13-10-16(13)19-17(18-2)20-9-8-14(11-20)12-21-15-6-4-3-5-7-15;/h3-7,13-14,16H,8-12H2,1-2H3,(H,18,19);1H
InChIKeyWPFQQTDJZMOGKQ-UHFFFAOYSA-N
MW431.39 g/mol
LogP3.70
Rot. Bonds4

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

N'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111748799) has the molecular formula C17H26IN3S and a molecular weight of 431.39 g/mol. Its IUPAC name is N'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111748799
Molecular FormulaC17H26IN3S
Molecular Weight431.39 g/mol
Exact Mass431.09
IUPAC NameN'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1CC1C)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C17H25N3S.HI/c1-13-10-16(13)19-17(18-2)20-9-8-14(11-20)12-21-15-6-4-3-5-7-15;/h3-7,13-14,16H,8-12H2,1-2H3,(H,18,19);1H
InChIKeyWPFQQTDJZMOGKQ-UHFFFAOYSA-N
XLogP3.70
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-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
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-(furan-2-ylmethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748677
2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111749235
N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748994
N'-methyl-3-(phenylsulfanylmethyl)-N-(2-prop-2-enylsulfanylethyl)pyrrolidine-1-carboximidamide
CID 111749150
N-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749023
N-(4-ethoxybutyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749529
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'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111748799) is N'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NC1CC1C)N1CCC(CSc2ccccc2)C1.I.
What is the InChIKey of N'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is WPFQQTDJZMOGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S.HI/c1-13-10-16(13)19-17(18-2)20-9-8-14(11-20)12-21-15-6-4-3-5-7-15;/h3-7,13-14,16H,8-12H2,1-2H3,(H,18,19);1H.
What are the key properties of N'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 431.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111748799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).