[4-[(2-benzylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate

C22H18N2OS2 — CID 38113839

IUPAC[4-[(2-benzylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate
SMILESCc1cc(SC#N)ccc1NC(=O)c1ccccc1SCc1ccccc1
InChIInChI=1S/C22H18N2OS2/c1-16-13-18(27-15-23)11-12-20(16)24-22(25)19-9-5-6-10-21(19)26-14-17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,24,25)
InChIKeyVTPHCWQMROEGPA-UHFFFAOYSA-N
MW390.53 g/mol
LogP6.11
Rot. Bonds6

About [4-[(2-benzylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate

[4-[(2-benzylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate (PubChem CID 38113839) has the molecular formula C22H18N2OS2 and a molecular weight of 390.53 g/mol. Its IUPAC name is [4-[(2-benzylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate.

Molecular Properties

Compound Name[4-[(2-benzylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate
PubChem CID38113839
Molecular FormulaC22H18N2OS2
Molecular Weight390.53 g/mol
Exact Mass390.09
IUPAC Name[4-[(2-benzylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate
SMILESCc1cc(SC#N)ccc1NC(=O)c1ccccc1SCc1ccccc1
InChIInChI=1S/C22H18N2OS2/c1-16-13-18(27-15-23)11-12-20(16)24-22(25)19-9-5-6-10-21(19)26-14-17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,24,25)
InChIKeyVTPHCWQMROEGPA-UHFFFAOYSA-N
XLogP6.11
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 56.11
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-chloro-5-methylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate
CID 822764
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555372
[3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate
CID 7793156
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate
CID 7864241
N-(4-bromo-2-methylphenyl)-2-ethylsulfanylbenzamide
CID 4631177
2-benzylsulfanyl-N-ethylbenzamide
CID 894590
2-methoxy-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
CID 3419820
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590404
2-benzylsulfanyl-N-(4-chlorophenyl)benzamide
CID 1313702
N-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 112790084
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887599
N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112759144

Frequently Asked Questions

What is the IUPAC name of [4-[(2-benzylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate?
The IUPAC name of [4-[(2-benzylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate (CID 38113839) is [4-[(2-benzylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate.
What is the SMILES notation for [4-[(2-benzylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate?
The canonical SMILES for [4-[(2-benzylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate is Cc1cc(SC#N)ccc1NC(=O)c1ccccc1SCc1ccccc1.
What is the InChIKey of [4-[(2-benzylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate?
The InChIKey is VTPHCWQMROEGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2OS2/c1-16-13-18(27-15-23)11-12-20(16)24-22(25)19-9-5-6-10-21(19)26-14-17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,24,25).
What are the key properties of [4-[(2-benzylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate?
[4-[(2-benzylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate has a molecular weight of 390.53 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-benzylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate is sourced from PubChem (CID 38113839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).