1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

C16H24F2N4O2S — CID 111792358

IUPAC1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCC(c1c(F)cccc1F)N(C)C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H24F2N4O2S/c1-19-16(21-11-7-8-25(23,24)10-11)20-9-14(22(2)3)15-12(17)5-4-6-13(15)18/h4-6,11,14H,7-10H2,1-3H3,(H2,19,20,21)
InChIKeyVVZCDZOOAYCEIN-UHFFFAOYSA-N
MW374.46 g/mol
LogP0.92
Rot. Bonds5

About 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (PubChem CID 111792358) has the molecular formula C16H24F2N4O2S and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
PubChem CID111792358
Molecular FormulaC16H24F2N4O2S
Molecular Weight374.46 g/mol
Exact Mass374.16
IUPAC Name1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCC(c1c(F)cccc1F)N(C)C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H24F2N4O2S/c1-19-16(21-11-7-8-25(23,24)10-11)20-9-14(22(2)3)15-12(17)5-4-6-13(15)18/h4-6,11,14H,7-10H2,1-3H3,(H2,19,20,21)
InChIKeyVVZCDZOOAYCEIN-UHFFFAOYSA-N
XLogP0.92
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
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-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111790947
1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111143472
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111142103
1-[2-(diethylamino)-2-phenylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111142121
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111142960
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
CID 111142356
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111792282
1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111141938
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111501917
1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141756
1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111141437

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The IUPAC name of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (CID 111792358) is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is C/N=C(\NCC(c1c(F)cccc1F)N(C)C)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The InChIKey is VVZCDZOOAYCEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N4O2S/c1-19-16(21-11-7-8-25(23,24)10-11)20-9-14(22(2)3)15-12(17)5-4-6-13(15)18/h4-6,11,14H,7-10H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine has a molecular weight of 374.46 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is sourced from PubChem (CID 111792358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).