1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

C18H26ClFN4O2S — CID 111143472

IUPAC1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCC(c1c(F)cccc1Cl)N1CCCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H26ClFN4O2S/c1-21-18(23-13-7-10-27(25,26)12-13)22-11-16(24-8-2-3-9-24)17-14(19)5-4-6-15(17)20/h4-6,13,16H,2-3,7-12H2,1H3,(H2,21,22,23)
InChIKeyCZEZYDDWOFTBIW-UHFFFAOYSA-N
MW416.95 g/mol
LogP1.97
Rot. Bonds5

About 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (PubChem CID 111143472) has the molecular formula C18H26ClFN4O2S and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
PubChem CID111143472
Molecular FormulaC18H26ClFN4O2S
Molecular Weight416.95 g/mol
Exact Mass416.14
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCC(c1c(F)cccc1Cl)N1CCCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H26ClFN4O2S/c1-21-18(23-13-7-10-27(25,26)12-13)22-11-16(24-8-2-3-9-24)17-14(19)5-4-6-15(17)20/h4-6,13,16H,2-3,7-12H2,1H3,(H2,21,22,23)
InChIKeyCZEZYDDWOFTBIW-UHFFFAOYSA-N
XLogP1.97
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine 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

1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141266
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111140571
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111792358
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140835
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111141085
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111141084
1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111141437
1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-ynylguanidine
CID 119149060
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111142580
1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474314
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111325799
1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide
CID 111142164

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (CID 111143472) is 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is C/N=C(\NCC(c1c(F)cccc1Cl)N1CCCC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The InChIKey is CZEZYDDWOFTBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFN4O2S/c1-21-18(23-13-7-10-27(25,26)12-13)22-11-16(24-8-2-3-9-24)17-14(19)5-4-6-15(17)20/h4-6,13,16H,2-3,7-12H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine has a molecular weight of 416.95 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is sourced from PubChem (CID 111143472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).