(4-acetamido-3-chlorophenyl) thiocyanate

C9H7ClN2OS — CID 53297963

IUPAC(4-acetamido-3-chlorophenyl) thiocyanate
SMILESCC(=O)Nc1ccc(SC#N)cc1Cl
InChIInChI=1S/C9H7ClN2OS/c1-6(13)12-9-3-2-7(14-5-11)4-8(9)10/h2-4H,1H3,(H,12,13)
InChIKeyXSMXADOSTWDHEM-UHFFFAOYSA-N
MW226.69 g/mol
LogP2.87
Rot. Bonds2

About (4-acetamido-3-chlorophenyl) thiocyanate

(4-acetamido-3-chlorophenyl) thiocyanate (PubChem CID 53297963) has the molecular formula C9H7ClN2OS and a molecular weight of 226.69 g/mol. Its IUPAC name is (4-acetamido-3-chlorophenyl) thiocyanate.

Molecular Properties

Compound Name(4-acetamido-3-chlorophenyl) thiocyanate
PubChem CID53297963
Molecular FormulaC9H7ClN2OS
Molecular Weight226.69 g/mol
Exact Mass226.00
IUPAC Name(4-acetamido-3-chlorophenyl) thiocyanate
SMILESCC(=O)Nc1ccc(SC#N)cc1Cl
InChIInChI=1S/C9H7ClN2OS/c1-6(13)12-9-3-2-7(14-5-11)4-8(9)10/h2-4H,1H3,(H,12,13)
InChIKeyXSMXADOSTWDHEM-UHFFFAOYSA-N
XLogP2.87
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate
CID 22287402
[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate
CID 822764
N-(2-chloro-4-hydroxyphenyl)acetamide
CID 14590937
N-(2-chloro-4-iodophenyl)acetamide
CID 18434368
(4-chloro-3-methylphenyl) thiocyanate
CID 117033952
4-acetamido-3-chlorobenzoate
CID 6920708
[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108526495
[4-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate
CID 8580271
(4-acetamido-2,5-dimethylphenyl) thiocyanate
CID 12771494
N-[2-chloro-4-(2-cyanoethylsulfamoyl)phenyl]acetamide
CID 3465665
(2S,5S)-N-(4-acetamido-2-chlorophenyl)-2,5-dimethylpyrrolidine-1-carboxamide
CID 129382087
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820677

Frequently Asked Questions

What is the IUPAC name of (4-acetamido-3-chlorophenyl) thiocyanate?
The IUPAC name of (4-acetamido-3-chlorophenyl) thiocyanate (CID 53297963) is (4-acetamido-3-chlorophenyl) thiocyanate.
What is the SMILES notation for (4-acetamido-3-chlorophenyl) thiocyanate?
The canonical SMILES for (4-acetamido-3-chlorophenyl) thiocyanate is CC(=O)Nc1ccc(SC#N)cc1Cl.
What is the InChIKey of (4-acetamido-3-chlorophenyl) thiocyanate?
The InChIKey is XSMXADOSTWDHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS/c1-6(13)12-9-3-2-7(14-5-11)4-8(9)10/h2-4H,1H3,(H,12,13).
What are the key properties of (4-acetamido-3-chlorophenyl) thiocyanate?
(4-acetamido-3-chlorophenyl) thiocyanate has a molecular weight of 226.69 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-3-chlorophenyl) thiocyanate is sourced from PubChem (CID 53297963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).