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

C10H10ClN3O2S2 — CID 90021833

IUPACmethyl N-chloro-N'-cyano-N-(4-methylsulfonylphenyl)carbamimidothioate
SMILESCS/C(=N\C#N)N(Cl)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H10ClN3O2S2/c1-17-10(13-7-12)14(11)8-3-5-9(6-4-8)18(2,15)16/h3-6H,1-2H3/b13-10-
InChIKeyUAYPRVUWNDZWJX-RAXLEYEMSA-N
MW303.80 g/mol
LogP2.25
Rot. Bonds2

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

methyl N-chloro-N'-cyano-N-(4-methylsulfonylphenyl)carbamimidothioate (PubChem CID 90021833) has the molecular formula C10H10ClN3O2S2 and a molecular weight of 303.80 g/mol. Its IUPAC name is methyl N-chloro-N'-cyano-N-(4-methylsulfonylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-chloro-N'-cyano-N-(4-methylsulfonylphenyl)carbamimidothioate
PubChem CID90021833
Molecular FormulaC10H10ClN3O2S2
Molecular Weight303.80 g/mol
Exact Mass302.99
IUPAC Namemethyl N-chloro-N'-cyano-N-(4-methylsulfonylphenyl)carbamimidothioate
SMILESCS/C(=N\C#N)N(Cl)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H10ClN3O2S2/c1-17-10(13-7-12)14(11)8-3-5-9(6-4-8)18(2,15)16/h3-6H,1-2H3/b13-10-
InChIKeyUAYPRVUWNDZWJX-RAXLEYEMSA-N
XLogP2.25
TPSA73.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.80
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze methyl N-chloro-N'-cyano-N-(4-methylsulfonylphenyl)carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-chloro-N'-cyano-N-(4-methylsulfonylphenyl)carbamimidothioate?
The IUPAC name of methyl N-chloro-N'-cyano-N-(4-methylsulfonylphenyl)carbamimidothioate (CID 90021833) is methyl N-chloro-N'-cyano-N-(4-methylsulfonylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-chloro-N'-cyano-N-(4-methylsulfonylphenyl)carbamimidothioate?
The canonical SMILES for methyl N-chloro-N'-cyano-N-(4-methylsulfonylphenyl)carbamimidothioate is CS/C(=N\C#N)N(Cl)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl N-chloro-N'-cyano-N-(4-methylsulfonylphenyl)carbamimidothioate?
The InChIKey is UAYPRVUWNDZWJX-RAXLEYEMSA-N. The full InChI is InChI=1S/C10H10ClN3O2S2/c1-17-10(13-7-12)14(11)8-3-5-9(6-4-8)18(2,15)16/h3-6H,1-2H3/b13-10-.
What are the key properties of methyl N-chloro-N'-cyano-N-(4-methylsulfonylphenyl)carbamimidothioate?
methyl N-chloro-N'-cyano-N-(4-methylsulfonylphenyl)carbamimidothioate has a molecular weight of 303.80 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-chloro-N'-cyano-N-(4-methylsulfonylphenyl)carbamimidothioate is sourced from PubChem (CID 90021833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).