1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

C14H19ClFN3O2S — CID 111827697

IUPAC1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H19ClFN3O2S/c1-17-14(19-12-5-7-22(20,21)9-12)18-6-4-10-2-3-11(16)8-13(10)15/h2-3,8,12H,4-7,9H2,1H3,(H2,17,18,19)
InChIKeyNMMKAZLOFGYECV-UHFFFAOYSA-N
MW347.84 g/mol
LogP1.37
Rot. Bonds4

About 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (PubChem CID 111827697) has the molecular formula C14H19ClFN3O2S and a molecular weight of 347.84 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
PubChem CID111827697
Molecular FormulaC14H19ClFN3O2S
Molecular Weight347.84 g/mol
Exact Mass347.09
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H19ClFN3O2S/c1-17-14(19-12-5-7-22(20,21)9-12)18-6-4-10-2-3-11(16)8-13(10)15/h2-3,8,12H,4-7,9H2,1H3,(H2,17,18,19)
InChIKeyNMMKAZLOFGYECV-UHFFFAOYSA-N
XLogP1.37
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 51.37
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

2-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111827735
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine
CID 111780853
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111792353
2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111141285
1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111578030
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine
CID 109387333
1-(1,1-dioxothiolan-3-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111143227
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111142081
(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 26633062
N-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111143216
1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111578068
1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111835089

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (CID 111827697) is 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is C/N=C(\NCCc1ccc(F)cc1Cl)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The InChIKey is NMMKAZLOFGYECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3O2S/c1-17-14(19-12-5-7-22(20,21)9-12)18-6-4-10-2-3-11(16)8-13(10)15/h2-3,8,12H,4-7,9H2,1H3,(H2,17,18,19).
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine has a molecular weight of 347.84 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is sourced from PubChem (CID 111827697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).