1-(1,1-dioxothiolan-3-yl)-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine

C19H30FN5O2S — CID 111761123

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine
SMILESCCN1CCN(c2ccc(CN/C(=N\C)NC3CCS(=O)(=O)C3)cc2F)CC1
InChIInChI=1S/C19H30FN5O2S/c1-3-24-7-9-25(10-8-24)18-5-4-15(12-17(18)20)13-22-19(21-2)23-16-6-11-28(26,27)14-16/h4-5,12,16H,3,6-11,13-14H2,1-2H3,(H2,21,22,23)
InChIKeyIGTHZNLRYWKMOU-UHFFFAOYSA-N
MW411.55 g/mol
LogP0.82
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine

1-(1,1-dioxothiolan-3-yl)-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine (PubChem CID 111761123) has the molecular formula C19H30FN5O2S and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine
PubChem CID111761123
Molecular FormulaC19H30FN5O2S
Molecular Weight411.55 g/mol
Exact Mass411.21
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine
SMILESCCN1CCN(c2ccc(CN/C(=N\C)NC3CCS(=O)(=O)C3)cc2F)CC1
InChIInChI=1S/C19H30FN5O2S/c1-3-24-7-9-25(10-8-24)18-5-4-15(12-17(18)20)13-22-19(21-2)23-16-6-11-28(26,27)14-16/h4-5,12,16H,3,6-11,13-14H2,1-2H3,(H2,21,22,23)
InChIKeyIGTHZNLRYWKMOU-UHFFFAOYSA-N
XLogP0.82
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 50.82
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-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
CID 111140989
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine
CID 111792342
1-(1,1-dioxothiolan-3-yl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111142407
1-(1,1-dioxothiolan-3-yl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111142703
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
CID 111142799
1-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111761978
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111141784
1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111762816
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111140475
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111772301
1-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111761561
1-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111768582

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine (CID 111761123) is 1-(1,1-dioxothiolan-3-yl)-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine is CCN1CCN(c2ccc(CN/C(=N\C)NC3CCS(=O)(=O)C3)cc2F)CC1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine?
The InChIKey is IGTHZNLRYWKMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN5O2S/c1-3-24-7-9-25(10-8-24)18-5-4-15(12-17(18)20)13-22-19(21-2)23-16-6-11-28(26,27)14-16/h4-5,12,16H,3,6-11,13-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine?
1-(1,1-dioxothiolan-3-yl)-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine has a molecular weight of 411.55 g/mol, XLogP of 0.82, 5 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-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111761123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).