[3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate

C20H16N2OS2 — CID 7793156

IUPAC[3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate
SMILESCc1cc(SC#N)ccc1NC(=O)CSc1ccc2ccccc2c1
InChIInChI=1S/C20H16N2OS2/c1-14-10-17(25-13-21)8-9-19(14)22-20(23)12-24-18-7-6-15-4-2-3-5-16(15)11-18/h2-11H,12H2,1H3,(H,22,23)
InChIKeyJGHRSANGDAJJHG-UHFFFAOYSA-N
MW364.50 g/mol
LogP5.45
Rot. Bonds5

About [3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate

[3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate (PubChem CID 7793156) has the molecular formula C20H16N2OS2 and a molecular weight of 364.50 g/mol. Its IUPAC name is [3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate
PubChem CID7793156
Molecular FormulaC20H16N2OS2
Molecular Weight364.50 g/mol
Exact Mass364.07
IUPAC Name[3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate
SMILESCc1cc(SC#N)ccc1NC(=O)CSc1ccc2ccccc2c1
InChIInChI=1S/C20H16N2OS2/c1-14-10-17(25-13-21)8-9-19(14)22-20(23)12-24-18-7-6-15-4-2-3-5-16(15)11-18/h2-11H,12H2,1H3,(H,22,23)
InChIKeyJGHRSANGDAJJHG-UHFFFAOYSA-N
XLogP5.45
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.50
LogP ≤ 55.45
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

[4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate
CID 7999955
[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]phenyl] thiocyanate
CID 7762426
[3-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl] thiocyanate
CID 7647104
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555372
[3-methyl-4-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]phenyl] thiocyanate
CID 8911043
N-(2,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 734052
[4-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate
CID 8580271
N-(2-cyanophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 2708526
methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
CID 7402766
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate
CID 7864241
N-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908221
N-(4-chloro-2-methoxy-5-methylphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 7402984

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate?
The IUPAC name of [3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate (CID 7793156) is [3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate.
What is the SMILES notation for [3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate?
The canonical SMILES for [3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate is Cc1cc(SC#N)ccc1NC(=O)CSc1ccc2ccccc2c1.
What is the InChIKey of [3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate?
The InChIKey is JGHRSANGDAJJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS2/c1-14-10-17(25-13-21)8-9-19(14)22-20(23)12-24-18-7-6-15-4-2-3-5-16(15)11-18/h2-11H,12H2,1H3,(H,22,23).
What are the key properties of [3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate?
[3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate has a molecular weight of 364.50 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate is sourced from PubChem (CID 7793156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).