1-(1,1-dioxothiolan-3-yl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine

C17H22FN5O2S — CID 111142407

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(-n2ccnc2C)c(F)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H22FN5O2S/c1-12-20-6-7-23(12)16-4-3-13(9-15(16)18)10-21-17(19-2)22-14-5-8-26(24,25)11-14/h3-4,6-7,9,14H,5,8,10-11H2,1-2H3,(H2,19,21,22)
InChIKeyWLQOHIIEHAHEKA-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.17
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine

1-(1,1-dioxothiolan-3-yl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine (PubChem CID 111142407) has the molecular formula C17H22FN5O2S and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
PubChem CID111142407
Molecular FormulaC17H22FN5O2S
Molecular Weight379.46 g/mol
Exact Mass379.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(-n2ccnc2C)c(F)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H22FN5O2S/c1-12-20-6-7-23(12)16-4-3-13(9-15(16)18)10-21-17(19-2)22-14-5-8-26(24,25)11-14/h3-4,6-7,9,14H,5,8,10-11H2,1-2H3,(H2,19,21,22)
InChIKeyWLQOHIIEHAHEKA-UHFFFAOYSA-N
XLogP1.17
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.17
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

1-(1,1-dioxothiolan-3-yl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111142703
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine
CID 111792342
1-(1,1-dioxothiolan-3-yl)-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine
CID 111761123
tert-butyl 3-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465820
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183053
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135517
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
CID 111142799
1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111944435
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387356
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377076
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclopropanamine
CID 43282179
tert-butyl N-[2-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884201

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine (CID 111142407) is 1-(1,1-dioxothiolan-3-yl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccc(-n2ccnc2C)c(F)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
The InChIKey is WLQOHIIEHAHEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2S/c1-12-20-6-7-23(12)16-4-3-13(9-15(16)18)10-21-17(19-2)22-14-5-8-26(24,25)11-14/h3-4,6-7,9,14H,5,8,10-11H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine?
1-(1,1-dioxothiolan-3-yl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine has a molecular weight of 379.46 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111142407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).