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

C18H30N6O2S — CID 111140989

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
SMILESCCN1CCN(c2cc(CN/C(=N\C)NC3CCS(=O)(=O)C3)ccn2)CC1
InChIInChI=1S/C18H30N6O2S/c1-3-23-7-9-24(10-8-23)17-12-15(4-6-20-17)13-21-18(19-2)22-16-5-11-27(25,26)14-16/h4,6,12,16H,3,5,7-11,13-14H2,1-2H3,(H2,19,21,22)
InChIKeyQTWNKVUDJAZPIN-UHFFFAOYSA-N
MW394.55 g/mol
LogP0.08
Rot. Bonds5

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

1-(1,1-dioxothiolan-3-yl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111140989) has the molecular formula C18H30N6O2S and a molecular weight of 394.55 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
PubChem CID111140989
Molecular FormulaC18H30N6O2S
Molecular Weight394.55 g/mol
Exact Mass394.22
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
SMILESCCN1CCN(c2cc(CN/C(=N\C)NC3CCS(=O)(=O)C3)ccn2)CC1
InChIInChI=1S/C18H30N6O2S/c1-3-23-7-9-24(10-8-23)17-12-15(4-6-20-17)13-21-18(19-2)22-16-5-11-27(25,26)14-16/h4,6,12,16H,3,5,7-11,13-14H2,1-2H3,(H2,19,21,22)
InChIKeyQTWNKVUDJAZPIN-UHFFFAOYSA-N
XLogP0.08
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(1,1-dioxothiolan-3-yl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine with MolForge

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine
CID 111761123
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111016766
1-cyclohexyl-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110959200
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111140293
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111140292
1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111141971
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111142228
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204012
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
CID 111201990
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111761034
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420624
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953706

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine (CID 111140989) is 1-(1,1-dioxothiolan-3-yl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine is CCN1CCN(c2cc(CN/C(=N\C)NC3CCS(=O)(=O)C3)ccn2)CC1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is QTWNKVUDJAZPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O2S/c1-3-23-7-9-24(10-8-23)17-12-15(4-6-20-17)13-21-18(19-2)22-16-5-11-27(25,26)14-16/h4,6,12,16H,3,5,7-11,13-14H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine?
1-(1,1-dioxothiolan-3-yl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 394.55 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111140989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).