methyl N'-(3-chloro-4-methylsulfonylphenyl)-N-cyanocarbamimidothioate

C10H10ClN3O2S2 — CID 90021832

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

About methyl N'-(3-chloro-4-methylsulfonylphenyl)-N-cyanocarbamimidothioate

methyl N'-(3-chloro-4-methylsulfonylphenyl)-N-cyanocarbamimidothioate (PubChem CID 90021832) has the molecular formula C10H10ClN3O2S2 and a molecular weight of 303.80 g/mol. Its IUPAC name is methyl N'-(3-chloro-4-methylsulfonylphenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(3-chloro-4-methylsulfonylphenyl)-N-cyanocarbamimidothioate
PubChem CID90021832
Molecular FormulaC10H10ClN3O2S2
Molecular Weight303.80 g/mol
Exact Mass302.99
IUPAC Namemethyl N'-(3-chloro-4-methylsulfonylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(S(C)(=O)=O)c(Cl)c1)NC#N
InChIInChI=1S/C10H10ClN3O2S2/c1-17-10(13-6-12)14-7-3-4-9(8(11)5-7)18(2,15)16/h3-5H,1-2H3,(H,13,14)
InChIKeySSSJKTPYMBKQAY-UHFFFAOYSA-N
XLogP2.16
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.80
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(3-chloro-4-methylsulfonylphenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(3-chloro-4-methylsulfonylphenyl)-N-cyanocarbamimidothioate (CID 90021832) is methyl N'-(3-chloro-4-methylsulfonylphenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(3-chloro-4-methylsulfonylphenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(3-chloro-4-methylsulfonylphenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(S(C)(=O)=O)c(Cl)c1)NC#N.
What is the InChIKey of methyl N'-(3-chloro-4-methylsulfonylphenyl)-N-cyanocarbamimidothioate?
The InChIKey is SSSJKTPYMBKQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2S2/c1-17-10(13-6-12)14-7-3-4-9(8(11)5-7)18(2,15)16/h3-5H,1-2H3,(H,13,14).
What are the key properties of methyl N'-(3-chloro-4-methylsulfonylphenyl)-N-cyanocarbamimidothioate?
methyl N'-(3-chloro-4-methylsulfonylphenyl)-N-cyanocarbamimidothioate has a molecular weight of 303.80 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(3-chloro-4-methylsulfonylphenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 90021832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).