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

C15H19F2N3O2S — CID 111792282

IUPAC1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(/NC1CCS(=O)(=O)C1)NC1CC1c1c(F)cccc1F
InChIInChI=1S/C15H19F2N3O2S/c1-18-15(19-9-5-6-23(21,22)8-9)20-13-7-10(13)14-11(16)3-2-4-12(14)17/h2-4,9-10,13H,5-8H2,1H3,(H2,18,19,20)
InChIKeySYCPIXJPWKUYDB-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.17
Rot. Bonds3

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

1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (PubChem CID 111792282) has the molecular formula C15H19F2N3O2S and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
PubChem CID111792282
Molecular FormulaC15H19F2N3O2S
Molecular Weight343.40 g/mol
Exact Mass343.12
IUPAC Name1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(/NC1CCS(=O)(=O)C1)NC1CC1c1c(F)cccc1F
InChIInChI=1S/C15H19F2N3O2S/c1-18-15(19-9-5-6-23(21,22)8-9)20-13-7-10(13)14-11(16)3-2-4-12(14)17/h2-4,9-10,13H,5-8H2,1H3,(H2,18,19,20)
InChIKeySYCPIXJPWKUYDB-UHFFFAOYSA-N
XLogP1.17
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111772305
1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111142017
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111792358
1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111792647
1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111790104
1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111143472
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-(2,6-difluorophenyl)cyclopropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111790435
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111798406
1-[(5-cyano-2-fluorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111498263

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The IUPAC name of 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (CID 111792282) is 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is C/N=C(/NC1CCS(=O)(=O)C1)NC1CC1c1c(F)cccc1F.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The InChIKey is SYCPIXJPWKUYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O2S/c1-18-15(19-9-5-6-23(21,22)8-9)20-13-7-10(13)14-11(16)3-2-4-12(14)17/h2-4,9-10,13H,5-8H2,1H3,(H2,18,19,20).
What are the key properties of 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine has a molecular weight of 343.40 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is sourced from PubChem (CID 111792282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).