2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide

C21H26N4OS — CID 111749235

IUPAC2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
SMILESC/N=C(/NCC(=O)Nc1ccccc1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C21H26N4OS/c1-22-21(23-14-20(26)24-18-8-4-2-5-9-18)25-13-12-17(15-25)16-27-19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3,(H,22,23)(H,24,26)
InChIKeyYSSNUPCHSWNBEA-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.31
Rot. Bonds6

About 2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide

2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide (PubChem CID 111749235) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
PubChem CID111749235
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
SMILESC/N=C(/NCC(=O)Nc1ccccc1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C21H26N4OS/c1-22-21(23-14-20(26)24-18-8-4-2-5-9-18)25-13-12-17(15-25)16-27-19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3,(H,22,23)(H,24,26)
InChIKeyYSSNUPCHSWNBEA-UHFFFAOYSA-N
XLogP3.31
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.31
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'}

Analyze 2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111748791
2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111734495
N-(2-bromoprop-2-enyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119145442
N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111749284
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
N-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111749012
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748661
3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111749402
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749524
N-(2-ethylsulfonylethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749492
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

Frequently Asked Questions

What is the IUPAC name of 2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide?
The IUPAC name of 2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide (CID 111749235) is 2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide?
The canonical SMILES for 2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide is C/N=C(/NCC(=O)Nc1ccccc1)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of 2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide?
The InChIKey is YSSNUPCHSWNBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-22-21(23-14-20(26)24-18-8-4-2-5-9-18)25-13-12-17(15-25)16-27-19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3,(H,22,23)(H,24,26).
What are the key properties of 2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide?
2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide has a molecular weight of 382.53 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide is sourced from PubChem (CID 111749235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).