[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate

C16H13ClN2OS2 — CID 822764

IUPAC[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate
SMILESCSc1ccc(Cl)c(C(=O)Nc2ccc(SC#N)cc2C)c1
InChIInChI=1S/C16H13ClN2OS2/c1-10-7-12(22-9-18)4-6-15(10)19-16(20)13-8-11(21-2)3-5-14(13)17/h3-8H,1-2H3,(H,19,20)
InChIKeyMRGJXWYFMIOLNQ-UHFFFAOYSA-N
MW348.88 g/mol
LogP5.20
Rot. Bonds4

About [4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate

[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate (PubChem CID 822764) has the molecular formula C16H13ClN2OS2 and a molecular weight of 348.88 g/mol. Its IUPAC name is [4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate.

Molecular Properties

Compound Name[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate
PubChem CID822764
Molecular FormulaC16H13ClN2OS2
Molecular Weight348.88 g/mol
Exact Mass348.02
IUPAC Name[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate
SMILESCSc1ccc(Cl)c(C(=O)Nc2ccc(SC#N)cc2C)c1
InChIInChI=1S/C16H13ClN2OS2/c1-10-7-12(22-9-18)4-6-15(10)19-16(20)13-8-11(21-2)3-5-14(13)17/h3-8H,1-2H3,(H,19,20)
InChIKeyMRGJXWYFMIOLNQ-UHFFFAOYSA-N
XLogP5.20
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.88
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-hydroxy-4-methylphenyl)-5-methylsulfanylbenzamide
CID 51166452
2-chloro-N-(5-fluoro-2-methylphenyl)-5-methylsulfanylbenzamide
CID 2527802
[4-[(2-benzylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate
CID 38113839
(4-chloro-3-methylphenyl) thiocyanate
CID 117033952
(4-acetamido-3-chlorophenyl) thiocyanate
CID 53297963
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820677
4-chloro-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-N,N-dimethylbenzamide
CID 38957688
2-chloro-5-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 973569
N-[2-(bromomethyl)phenyl]-2-chloro-5-methylsulfanylbenzamide
CID 114309537
2-chloro-N-(1-ethyl-5-methylpyrazol-4-yl)-5-methylsulfanylbenzamide
CID 19394269
5-bromo-N-(4-bromo-2-methylphenyl)-2-chlorobenzamide
CID 3480420
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate
CID 7864241

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate?
The IUPAC name of [4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate (CID 822764) is [4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate.
What is the SMILES notation for [4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate?
The canonical SMILES for [4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate is CSc1ccc(Cl)c(C(=O)Nc2ccc(SC#N)cc2C)c1.
What is the InChIKey of [4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate?
The InChIKey is MRGJXWYFMIOLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS2/c1-10-7-12(22-9-18)4-6-15(10)19-16(20)13-8-11(21-2)3-5-14(13)17/h3-8H,1-2H3,(H,19,20).
What are the key properties of [4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate?
[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate has a molecular weight of 348.88 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate is sourced from PubChem (CID 822764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).