2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

C14H19BrFN3O2S — CID 111143562

IUPAC2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(F)cc(Br)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H19BrFN3O2S/c1-2-17-14(19-13-3-4-22(20,21)9-13)18-8-10-5-11(15)7-12(16)6-10/h5-7,13H,2-4,8-9H2,1H3,(H2,17,18,19)
InChIKeyRLKMKBGFRRGUNG-UHFFFAOYSA-N
MW392.29 g/mol
LogP1.83
Rot. Bonds4

About 2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (PubChem CID 111143562) has the molecular formula C14H19BrFN3O2S and a molecular weight of 392.29 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
PubChem CID111143562
Molecular FormulaC14H19BrFN3O2S
Molecular Weight392.29 g/mol
Exact Mass391.04
IUPAC Name2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(F)cc(Br)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H19BrFN3O2S/c1-2-17-14(19-13-3-4-22(20,21)9-13)18-8-10-5-11(15)7-12(16)6-10/h5-7,13H,2-4,8-9H2,1H3,(H2,17,18,19)
InChIKeyRLKMKBGFRRGUNG-UHFFFAOYSA-N
XLogP1.83
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 51.83
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-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141950
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111792344
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111142993
2-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143376
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111140359
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140358
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111142958
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111141957
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140681
2-[[3-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143136
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111140559

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (CID 111143562) is 2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is CCN/C(=N\Cc1cc(F)cc(Br)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The InChIKey is RLKMKBGFRRGUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3O2S/c1-2-17-14(19-13-3-4-22(20,21)9-13)18-8-10-5-11(15)7-12(16)6-10/h5-7,13H,2-4,8-9H2,1H3,(H2,17,18,19).
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine has a molecular weight of 392.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is sourced from PubChem (CID 111143562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).