methyl 4-chlorobenzenecarboximidothioate

C8H8ClNS — CID 2777318

IUPACmethyl 4-chlorobenzenecarboximidothioate
SMILES[H]/N=C(\SC)c1ccc(Cl)cc1
InChIInChI=1S/C8H8ClNS/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,10H,1H3/b10-8-
InChIKeyYIKJXWADCVIYJG-NTMALXAHSA-N
MW185.68 g/mol
LogP3.03
Rot. Bonds1

About methyl 4-chlorobenzenecarboximidothioate

methyl 4-chlorobenzenecarboximidothioate (PubChem CID 2777318) has the molecular formula C8H8ClNS and a molecular weight of 185.68 g/mol. Its IUPAC name is methyl 4-chlorobenzenecarboximidothioate.

Molecular Properties

Compound Namemethyl 4-chlorobenzenecarboximidothioate
PubChem CID2777318
Molecular FormulaC8H8ClNS
Molecular Weight185.68 g/mol
Exact Mass185.01
IUPAC Namemethyl 4-chlorobenzenecarboximidothioate
SMILES[H]/N=C(\SC)c1ccc(Cl)cc1
InChIInChI=1S/C8H8ClNS/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,10H,1H3/b10-8-
InChIKeyYIKJXWADCVIYJG-NTMALXAHSA-N
XLogP3.03
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.68
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-chlorobenzenecarboximidothioate?
The IUPAC name of methyl 4-chlorobenzenecarboximidothioate (CID 2777318) is methyl 4-chlorobenzenecarboximidothioate.
What is the SMILES notation for methyl 4-chlorobenzenecarboximidothioate?
The canonical SMILES for methyl 4-chlorobenzenecarboximidothioate is [H]/N=C(\SC)c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-chlorobenzenecarboximidothioate?
The InChIKey is YIKJXWADCVIYJG-NTMALXAHSA-N. The full InChI is InChI=1S/C8H8ClNS/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,10H,1H3/b10-8-.
What are the key properties of methyl 4-chlorobenzenecarboximidothioate?
methyl 4-chlorobenzenecarboximidothioate has a molecular weight of 185.68 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chlorobenzenecarboximidothioate is sourced from PubChem (CID 2777318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).