methyl N-chloro-N'-cyano-N-(4-methylphenyl)carbamimidothioate

C10H10ClN3S — CID 90022002

IUPACmethyl N-chloro-N'-cyano-N-(4-methylphenyl)carbamimidothioate
SMILESCS/C(=N\C#N)N(Cl)c1ccc(C)cc1
InChIInChI=1S/C10H10ClN3S/c1-8-3-5-9(6-4-8)14(11)10(15-2)13-7-12/h3-6H,1-2H3/b13-10-
InChIKeyOUNRNEXHHWKGGE-RAXLEYEMSA-N
MW239.73 g/mol
LogP3.16
Rot. Bonds1

About methyl N-chloro-N'-cyano-N-(4-methylphenyl)carbamimidothioate

methyl N-chloro-N'-cyano-N-(4-methylphenyl)carbamimidothioate (PubChem CID 90022002) has the molecular formula C10H10ClN3S and a molecular weight of 239.73 g/mol. Its IUPAC name is methyl N-chloro-N'-cyano-N-(4-methylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-chloro-N'-cyano-N-(4-methylphenyl)carbamimidothioate
PubChem CID90022002
Molecular FormulaC10H10ClN3S
Molecular Weight239.73 g/mol
Exact Mass239.03
IUPAC Namemethyl N-chloro-N'-cyano-N-(4-methylphenyl)carbamimidothioate
SMILESCS/C(=N\C#N)N(Cl)c1ccc(C)cc1
InChIInChI=1S/C10H10ClN3S/c1-8-3-5-9(6-4-8)14(11)10(15-2)13-7-12/h3-6H,1-2H3/b13-10-
InChIKeyOUNRNEXHHWKGGE-RAXLEYEMSA-N
XLogP3.16
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-chloro-N'-cyano-N-(4-methylphenyl)carbamimidothioate?
The IUPAC name of methyl N-chloro-N'-cyano-N-(4-methylphenyl)carbamimidothioate (CID 90022002) is methyl N-chloro-N'-cyano-N-(4-methylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-chloro-N'-cyano-N-(4-methylphenyl)carbamimidothioate?
The canonical SMILES for methyl N-chloro-N'-cyano-N-(4-methylphenyl)carbamimidothioate is CS/C(=N\C#N)N(Cl)c1ccc(C)cc1.
What is the InChIKey of methyl N-chloro-N'-cyano-N-(4-methylphenyl)carbamimidothioate?
The InChIKey is OUNRNEXHHWKGGE-RAXLEYEMSA-N. The full InChI is InChI=1S/C10H10ClN3S/c1-8-3-5-9(6-4-8)14(11)10(15-2)13-7-12/h3-6H,1-2H3/b13-10-.
What are the key properties of methyl N-chloro-N'-cyano-N-(4-methylphenyl)carbamimidothioate?
methyl N-chloro-N'-cyano-N-(4-methylphenyl)carbamimidothioate has a molecular weight of 239.73 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-chloro-N'-cyano-N-(4-methylphenyl)carbamimidothioate is sourced from PubChem (CID 90022002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).