[C-[(4-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate

C9H7ClN2S2 — CID 54139130

IUPAC[C-[(4-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate
SMILES[H]/N=C(\SC#N)SCc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN2S2/c10-8-3-1-7(2-4-8)5-13-9(12)14-6-11/h1-4,12H,5H2/b12-9-
InChIKeyNZVLKNTVSVHTAI-XFXZXTDPSA-N
MW242.76 g/mol
LogP3.72
Rot. Bonds2

About [C-[(4-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate

[C-[(4-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate (PubChem CID 54139130) has the molecular formula C9H7ClN2S2 and a molecular weight of 242.76 g/mol. Its IUPAC name is [C-[(4-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate.

Molecular Properties

Compound Name[C-[(4-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate
PubChem CID54139130
Molecular FormulaC9H7ClN2S2
Molecular Weight242.76 g/mol
Exact Mass241.97
IUPAC Name[C-[(4-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate
SMILES[H]/N=C(\SC#N)SCc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN2S2/c10-8-3-1-7(2-4-8)5-13-9(12)14-6-11/h1-4,12H,5H2/b12-9-
InChIKeyNZVLKNTVSVHTAI-XFXZXTDPSA-N
XLogP3.72
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.76
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [C-[(4-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate?
The IUPAC name of [C-[(4-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate (CID 54139130) is [C-[(4-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate.
What is the SMILES notation for [C-[(4-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate?
The canonical SMILES for [C-[(4-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate is [H]/N=C(\SC#N)SCc1ccc(Cl)cc1.
What is the InChIKey of [C-[(4-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate?
The InChIKey is NZVLKNTVSVHTAI-XFXZXTDPSA-N. The full InChI is InChI=1S/C9H7ClN2S2/c10-8-3-1-7(2-4-8)5-13-9(12)14-6-11/h1-4,12H,5H2/b12-9-.
What are the key properties of [C-[(4-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate?
[C-[(4-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate has a molecular weight of 242.76 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [C-[(4-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate is sourced from PubChem (CID 54139130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).