N-(3,5-dichlorophenyl)-1,3-dimethylimidazol-1-ium-2-carboximidothioate

C12H11Cl2N3S — CID 24766598

IUPACN-(3,5-dichlorophenyl)-1,3-dimethylimidazol-1-ium-2-carboximidothioate
SMILESCn1cc[n+](C)c1/C([S-])=N/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H11Cl2N3S/c1-16-3-4-17(2)12(16)11(18)15-10-6-8(13)5-9(14)7-10/h3-7H,1-2H3
InChIKeyADZOKKVMPFEDLL-UHFFFAOYSA-N
MW300.21 g/mol
LogP2.78
Rot. Bonds2

About N-(3,5-dichlorophenyl)-1,3-dimethylimidazol-1-ium-2-carboximidothioate

N-(3,5-dichlorophenyl)-1,3-dimethylimidazol-1-ium-2-carboximidothioate (PubChem CID 24766598) has the molecular formula C12H11Cl2N3S and a molecular weight of 300.21 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-1,3-dimethylimidazol-1-ium-2-carboximidothioate.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-1,3-dimethylimidazol-1-ium-2-carboximidothioate
PubChem CID24766598
Molecular FormulaC12H11Cl2N3S
Molecular Weight300.21 g/mol
Exact Mass299.01
IUPAC NameN-(3,5-dichlorophenyl)-1,3-dimethylimidazol-1-ium-2-carboximidothioate
SMILESCn1cc[n+](C)c1/C([S-])=N/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H11Cl2N3S/c1-16-3-4-17(2)12(16)11(18)15-10-6-8(13)5-9(14)7-10/h3-7H,1-2H3
InChIKeyADZOKKVMPFEDLL-UHFFFAOYSA-N
XLogP2.78
TPSA21.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 52.78
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-1,3-dimethylimidazol-1-ium-2-carboximidothioate?
The IUPAC name of N-(3,5-dichlorophenyl)-1,3-dimethylimidazol-1-ium-2-carboximidothioate (CID 24766598) is N-(3,5-dichlorophenyl)-1,3-dimethylimidazol-1-ium-2-carboximidothioate.
What is the SMILES notation for N-(3,5-dichlorophenyl)-1,3-dimethylimidazol-1-ium-2-carboximidothioate?
The canonical SMILES for N-(3,5-dichlorophenyl)-1,3-dimethylimidazol-1-ium-2-carboximidothioate is Cn1cc[n+](C)c1/C([S-])=N/c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-(3,5-dichlorophenyl)-1,3-dimethylimidazol-1-ium-2-carboximidothioate?
The InChIKey is ADZOKKVMPFEDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3S/c1-16-3-4-17(2)12(16)11(18)15-10-6-8(13)5-9(14)7-10/h3-7H,1-2H3.
What are the key properties of N-(3,5-dichlorophenyl)-1,3-dimethylimidazol-1-ium-2-carboximidothioate?
N-(3,5-dichlorophenyl)-1,3-dimethylimidazol-1-ium-2-carboximidothioate has a molecular weight of 300.21 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-1,3-dimethylimidazol-1-ium-2-carboximidothioate is sourced from PubChem (CID 24766598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).