methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate iodide

C10H13ClIN2S- — CID 45108851

IUPACmethyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate iodide
SMILESCS/C(=N\c1ccc(Cl)cc1)N(C)C.[I-]
InChIInChI=1S/C10H13ClN2S.HI/c1-13(2)10(14-3)12-9-6-4-8(11)5-7-9;/h4-7H,1-3H3;1H/p-1/b12-10-;
InChIKeyMQQJQTHEYRBUHG-BBJSDXRSSA-M
MW355.65 g/mol
LogP0.26
Rot. Bonds1

About methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate iodide

methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate iodide (PubChem CID 45108851) has the molecular formula C10H13ClIN2S- and a molecular weight of 355.65 g/mol. Its IUPAC name is methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate iodide.

Molecular Properties

Compound Namemethyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate iodide
PubChem CID45108851
Molecular FormulaC10H13ClIN2S-
Molecular Weight355.65 g/mol
Exact Mass354.95
IUPAC Namemethyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate iodide
SMILESCS/C(=N\c1ccc(Cl)cc1)N(C)C.[I-]
InChIInChI=1S/C10H13ClN2S.HI/c1-13(2)10(14-3)12-9-6-4-8(11)5-7-9;/h4-7H,1-3H3;1H/p-1/b12-10-;
InChIKeyMQQJQTHEYRBUHG-BBJSDXRSSA-M
XLogP0.26
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.65
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate iodide?
The IUPAC name of methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate iodide (CID 45108851) is methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate iodide.
What is the SMILES notation for methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate iodide?
The canonical SMILES for methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate iodide is CS/C(=N\c1ccc(Cl)cc1)N(C)C.[I-].
What is the InChIKey of methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate iodide?
The InChIKey is MQQJQTHEYRBUHG-BBJSDXRSSA-M. The full InChI is InChI=1S/C10H13ClN2S.HI/c1-13(2)10(14-3)12-9-6-4-8(11)5-7-9;/h4-7H,1-3H3;1H/p-1/b12-10-;.
What are the key properties of methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate iodide?
methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate iodide has a molecular weight of 355.65 g/mol, XLogP of 0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate iodide is sourced from PubChem (CID 45108851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).