1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine

C17H26N4O2S — CID 111142799

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc2c(c1)CCCN2C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N4O2S/c1-18-17(20-15-7-9-24(22,23)12-15)19-11-13-5-6-16-14(10-13)4-3-8-21(16)2/h5-6,10,15H,3-4,7-9,11-12H2,1-2H3,(H2,18,19,20)
InChIKeyJBTQAQLADGQDCO-UHFFFAOYSA-N
MW350.49 g/mol
LogP0.92
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine (PubChem CID 111142799) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
PubChem CID111142799
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc2c(c1)CCCN2C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N4O2S/c1-18-17(20-15-7-9-24(22,23)12-15)19-11-13-5-6-16-14(10-13)4-3-8-21(16)2/h5-6,10,15H,3-4,7-9,11-12H2,1-2H3,(H2,18,19,20)
InChIKeyJBTQAQLADGQDCO-UHFFFAOYSA-N
XLogP0.92
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111140259
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111141784
1-(1,1-dioxothiolan-3-yl)-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine
CID 111761123
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
1,2-dimethyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 110916628
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111141027
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111772301
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)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111140475
2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
CID 111001097
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111142887

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine (CID 111142799) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine is C/N=C(\NCc1ccc2c(c1)CCCN2C)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine?
The InChIKey is JBTQAQLADGQDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-18-17(20-15-7-9-24(22,23)12-15)19-11-13-5-6-16-14(10-13)4-3-8-21(16)2/h5-6,10,15H,3-4,7-9,11-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine has a molecular weight of 350.49 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine is sourced from PubChem (CID 111142799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).