methyl 4-chloro-N-cyanobenzenecarboximidothioate

C9H7ClN2S — CID 14142253

IUPACmethyl 4-chloro-N-cyanobenzenecarboximidothioate
SMILESCS/C(=N\C#N)c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN2S/c1-13-9(12-6-11)7-2-4-8(10)5-3-7/h2-5H,1H3/b12-9-
InChIKeyQVFLJDKCWUOBGU-XFXZXTDPSA-N
MW210.69 g/mol
LogP2.93
Rot. Bonds1

About methyl 4-chloro-N-cyanobenzenecarboximidothioate

methyl 4-chloro-N-cyanobenzenecarboximidothioate (PubChem CID 14142253) has the molecular formula C9H7ClN2S and a molecular weight of 210.69 g/mol. Its IUPAC name is methyl 4-chloro-N-cyanobenzenecarboximidothioate.

Molecular Properties

Compound Namemethyl 4-chloro-N-cyanobenzenecarboximidothioate
PubChem CID14142253
Molecular FormulaC9H7ClN2S
Molecular Weight210.69 g/mol
Exact Mass210.00
IUPAC Namemethyl 4-chloro-N-cyanobenzenecarboximidothioate
SMILESCS/C(=N\C#N)c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN2S/c1-13-9(12-6-11)7-2-4-8(10)5-3-7/h2-5H,1H3/b12-9-
InChIKeyQVFLJDKCWUOBGU-XFXZXTDPSA-N
XLogP2.93
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.69
LogP ≤ 52.93
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-N-cyanobenzenecarboximidothioate?
The IUPAC name of methyl 4-chloro-N-cyanobenzenecarboximidothioate (CID 14142253) is methyl 4-chloro-N-cyanobenzenecarboximidothioate.
What is the SMILES notation for methyl 4-chloro-N-cyanobenzenecarboximidothioate?
The canonical SMILES for methyl 4-chloro-N-cyanobenzenecarboximidothioate is CS/C(=N\C#N)c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-chloro-N-cyanobenzenecarboximidothioate?
The InChIKey is QVFLJDKCWUOBGU-XFXZXTDPSA-N. The full InChI is InChI=1S/C9H7ClN2S/c1-13-9(12-6-11)7-2-4-8(10)5-3-7/h2-5H,1H3/b12-9-.
What are the key properties of methyl 4-chloro-N-cyanobenzenecarboximidothioate?
methyl 4-chloro-N-cyanobenzenecarboximidothioate has a molecular weight of 210.69 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-N-cyanobenzenecarboximidothioate is sourced from PubChem (CID 14142253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).