N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C18H27IN6S — CID 111749628

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nnc(C)n1C)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C18H26N6S.HI/c1-14-21-22-17(23(14)3)11-20-18(19-2)24-10-9-15(12-24)13-25-16-7-5-4-6-8-16;/h4-8,15H,9-13H2,1-3H3,(H,19,20);1H
InChIKeyRPJIXBQYRCSEEF-UHFFFAOYSA-N
MW486.43 g/mol
LogP2.93
Rot. Bonds5

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111749628) has the molecular formula C18H27IN6S and a molecular weight of 486.43 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111749628
Molecular FormulaC18H27IN6S
Molecular Weight486.43 g/mol
Exact Mass486.11
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nnc(C)n1C)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C18H26N6S.HI/c1-14-21-22-17(23(14)3)11-20-18(19-2)24-10-9-15(12-24)13-25-16-7-5-4-6-8-16;/h4-8,15H,9-13H2,1-3H3,(H,19,20);1H
InChIKeyRPJIXBQYRCSEEF-UHFFFAOYSA-N
XLogP2.93
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-methyl-3-(phenylsulfanylmethyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111748814
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749089
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749106
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'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 119145426
N-(furan-2-ylmethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748677
N',3-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724974
N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 119145438
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 119145436
N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111748964

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111749628) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1nnc(C)n1C)N1CCC(CSc2ccccc2)C1.I.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is RPJIXBQYRCSEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6S.HI/c1-14-21-22-17(23(14)3)11-20-18(19-2)24-10-9-15(12-24)13-25-16-7-5-4-6-8-16;/h4-8,15H,9-13H2,1-3H3,(H,19,20);1H.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 486.43 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111749628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).