[C-[(3-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate

C9H7ClN2S2 — CID 88831384

IUPAC[C-[(3-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate
SMILES[H]/N=C(\SC#N)SCc1cccc(Cl)c1
InChIInChI=1S/C9H7ClN2S2/c10-8-3-1-2-7(4-8)5-13-9(12)14-6-11/h1-4,12H,5H2/b12-9-
InChIKeyGUEUIXQAQLDJSA-XFXZXTDPSA-N
MW242.76 g/mol
LogP3.72
Rot. Bonds2

About [C-[(3-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate

[C-[(3-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate (PubChem CID 88831384) has the molecular formula C9H7ClN2S2 and a molecular weight of 242.76 g/mol. Its IUPAC name is [C-[(3-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate.

Molecular Properties

Compound Name[C-[(3-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate
PubChem CID88831384
Molecular FormulaC9H7ClN2S2
Molecular Weight242.76 g/mol
Exact Mass241.97
IUPAC Name[C-[(3-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate
SMILES[H]/N=C(\SC#N)SCc1cccc(Cl)c1
InChIInChI=1S/C9H7ClN2S2/c10-8-3-1-2-7(4-8)5-13-9(12)14-6-11/h1-4,12H,5H2/b12-9-
InChIKeyGUEUIXQAQLDJSA-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'}

Analyze [C-[(3-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate with MolForge

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

Launch Full Analysis

Related Compounds

[C-[(4-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate
CID 54139130
1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene
CID 45377271
4-[(3-chlorophenyl)methylsulfanyl]butanenitrile
CID 82183074
(3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile
CID 40578635
(E)-2-(benzenesulfonyl)-3-[(3-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile
CID 46257518
(3-chlorophenyl)methyl N'-propan-2-ylcarbamimidothioate
CID 9357954
2-[(3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride
CID 18526229
2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile
CID 112540671
lithium (3-chlorophenyl)methylazanide
CID 142040890
ethyl 3-(3-chlorophenyl)-2-cyanopropanoate
CID 15946426
2-(3-chlorophenyl)-1-pyrrolidin-1-ylethanimine
CID 62048646
tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 78973307

Frequently Asked Questions

What is the IUPAC name of [C-[(3-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate?
The IUPAC name of [C-[(3-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate (CID 88831384) is [C-[(3-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate.
What is the SMILES notation for [C-[(3-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate?
The canonical SMILES for [C-[(3-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate is [H]/N=C(\SC#N)SCc1cccc(Cl)c1.
What is the InChIKey of [C-[(3-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate?
The InChIKey is GUEUIXQAQLDJSA-XFXZXTDPSA-N. The full InChI is InChI=1S/C9H7ClN2S2/c10-8-3-1-2-7(4-8)5-13-9(12)14-6-11/h1-4,12H,5H2/b12-9-.
What are the key properties of [C-[(3-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate?
[C-[(3-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-[(3-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate is sourced from PubChem (CID 88831384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).