1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide

C15H20ClFIN3O2S — CID 111772305

IUPAC1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NC1CCS(=O)(=O)C1)NC1CC1c1c(F)cccc1Cl.I
InChIInChI=1S/C15H19ClFN3O2S.HI/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);1H
InChIKeyODYZXJXORYNQDM-UHFFFAOYSA-N
MW487.77 g/mol
LogP2.31
Rot. Bonds3

About 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide

1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (PubChem CID 111772305) has the molecular formula C15H20ClFIN3O2S and a molecular weight of 487.77 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
PubChem CID111772305
Molecular FormulaC15H20ClFIN3O2S
Molecular Weight487.77 g/mol
Exact Mass487.00
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NC1CCS(=O)(=O)C1)NC1CC1c1c(F)cccc1Cl.I
InChIInChI=1S/C15H19ClFN3O2S.HI/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);1H
InChIKeyODYZXJXORYNQDM-UHFFFAOYSA-N
XLogP2.31
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.77
LogP ≤ 52.31
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111792282
1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111142017
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-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine
CID 119160912
2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111141285
N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111456383
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111792358
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119146189
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111827697
3-(2-chloro-6-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 3508122
(2R)-2-amino-N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]propanamide;hydrochloride
CID 119333045

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (CID 111772305) is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is C/N=C(/NC1CCS(=O)(=O)C1)NC1CC1c1c(F)cccc1Cl.I.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The InChIKey is ODYZXJXORYNQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O2S.HI/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);1H.
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide has a molecular weight of 487.77 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111772305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).