N'-methyl-3-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C18H25IN4S — CID 119142894

IUPACN'-methyl-3-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1scnc1C)N1CCC(c2ccccc2C)C1.I
InChIInChI=1S/C18H24N4S.HI/c1-13-6-4-5-7-16(13)15-8-9-22(11-15)18(19-3)20-10-17-14(2)21-12-23-17;/h4-7,12,15H,8-11H2,1-3H3,(H,19,20);1H
InChIKeyYCQRRDZZCIWRLG-UHFFFAOYSA-N
MW456.40 g/mol
LogP3.94
Rot. Bonds3

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

N'-methyl-3-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119142894) has the molecular formula C18H25IN4S and a molecular weight of 456.40 g/mol. Its IUPAC name is N'-methyl-3-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119142894
Molecular FormulaC18H25IN4S
Molecular Weight456.40 g/mol
Exact Mass456.08
IUPAC NameN'-methyl-3-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1scnc1C)N1CCC(c2ccccc2C)C1.I
InChIInChI=1S/C18H24N4S.HI/c1-13-6-4-5-7-16(13)15-8-9-22(11-15)18(19-3)20-10-17-14(2)21-12-23-17;/h4-7,12,15H,8-11H2,1-3H3,(H,19,20);1H
InChIKeyYCQRRDZZCIWRLG-UHFFFAOYSA-N
XLogP3.94
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 53.94
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'-methyl-2-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholine-4-carboximidamide
CID 109481243
N'-methyl-3-(2-methylphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142900
N',4-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111210020
N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119115606
N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143025
N'-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide
CID 119142953
N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142946
N'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119142938
N'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 119142931
N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947432
N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 110984898
N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745214

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 119142894) is N'-methyl-3-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1scnc1C)N1CCC(c2ccccc2C)C1.I.
What is the InChIKey of N'-methyl-3-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is YCQRRDZZCIWRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4S.HI/c1-13-6-4-5-7-16(13)15-8-9-22(11-15)18(19-3)20-10-17-14(2)21-12-23-17;/h4-7,12,15H,8-11H2,1-3H3,(H,19,20);1H.
What are the key properties of N'-methyl-3-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 456.40 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119142894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).