1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine

C19H27N5O2S2 — CID 111909431

IUPAC1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C19H27N5O2S2/c1-20-19(21-13-17-9-10-18(27-17)28(25,26)23(2)3)22-15-11-12-24(14-15)16-7-5-4-6-8-16/h4-10,15H,11-14H2,1-3H3,(H2,20,21,22)
InChIKeyRLIZVOGFUZFVEV-UHFFFAOYSA-N
MW421.59 g/mol
LogP1.94
Rot. Bonds6

About 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine

1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111909431) has the molecular formula C19H27N5O2S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111909431
Molecular FormulaC19H27N5O2S2
Molecular Weight421.59 g/mol
Exact Mass421.16
IUPAC Name1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C19H27N5O2S2/c1-20-19(21-13-17-9-10-18(27-17)28(25,26)23(2)3)22-15-11-12-24(14-15)16-7-5-4-6-8-16/h4-10,15H,11-14H2,1-3H3,(H2,20,21,22)
InChIKeyRLIZVOGFUZFVEV-UHFFFAOYSA-N
XLogP1.94
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909759
N,N-dimethyl-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide
CID 119149781
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111909459
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
1-(furan-2-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910532
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-prop-2-ynylguanidine
CID 111910545
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909705
3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724439
2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 119149785
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910000
4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111152564
1-(3-benzylsulfonylpropyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909372

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111909431) is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine is C/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is RLIZVOGFUZFVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S2/c1-20-19(21-13-17-9-10-18(27-17)28(25,26)23(2)3)22-15-11-12-24(14-15)16-7-5-4-6-8-16/h4-10,15H,11-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 421.59 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111909431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).