N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

C18H25N5S — CID 119145426

IUPACN'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1cn[nH]c1C)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C18H25N5S/c1-14-16(11-21-22-14)10-20-18(19-2)23-9-8-15(12-23)13-24-17-6-4-3-5-7-17/h3-7,11,15H,8-10,12-13H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyZDVVAAGAASKDJX-UHFFFAOYSA-N
MW343.50 g/mol
LogP2.91
Rot. Bonds5

About N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 119145426) has the molecular formula C18H25N5S and a molecular weight of 343.50 g/mol. Its IUPAC name is N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
PubChem CID119145426
Molecular FormulaC18H25N5S
Molecular Weight343.50 g/mol
Exact Mass343.18
IUPAC NameN'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1cn[nH]c1C)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C18H25N5S/c1-14-16(11-21-22-14)10-20-18(19-2)23-9-8-15(12-23)13-24-17-6-4-3-5-7-17/h3-7,11,15H,8-10,12-13H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyZDVVAAGAASKDJX-UHFFFAOYSA-N
XLogP2.91
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(methoxymethyl)-N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119143459
N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748856
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749628
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 119145436
N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749106
N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 119145438
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111749235
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'-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

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (CID 119145426) is N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is C/N=C(\NCc1cn[nH]c1C)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is ZDVVAAGAASKDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5S/c1-14-16(11-21-22-14)10-20-18(19-2)23-9-8-15(12-23)13-24-17-6-4-3-5-7-17/h3-7,11,15H,8-10,12-13H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 343.50 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 119145426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).