[4-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate

C17H15ClN2OS2 — CID 8580271

IUPAC[4-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate
SMILESCc1cc(SC#N)ccc1NC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2OS2/c1-12-8-15(23-11-19)6-7-16(12)20-17(21)10-22-9-13-2-4-14(18)5-3-13/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyWQBXEBXEOVENRH-UHFFFAOYSA-N
MW362.91 g/mol
LogP5.09
Rot. Bonds6

About [4-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate

[4-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate (PubChem CID 8580271) has the molecular formula C17H15ClN2OS2 and a molecular weight of 362.91 g/mol. Its IUPAC name is [4-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate
PubChem CID8580271
Molecular FormulaC17H15ClN2OS2
Molecular Weight362.91 g/mol
Exact Mass362.03
IUPAC Name[4-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate
SMILESCc1cc(SC#N)ccc1NC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2OS2/c1-12-8-15(23-11-19)6-7-16(12)20-17(21)10-22-9-13-2-4-14(18)5-3-13/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyWQBXEBXEOVENRH-UHFFFAOYSA-N
XLogP5.09
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.91
LogP ≤ 55.09
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-[(4-chlorophenyl)methylsulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 846748
[3-methyl-4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenyl] thiocyanate
CID 7793156
2-[(3-chlorophenyl)methylsulfanyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
CID 27042111
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
N-(4-chloro-2-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 8569586
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820677
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555372
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate
CID 7864241
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 17309830
N-(2-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 8580172
2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide
CID 4105609
[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-methylphenyl] thiocyanate
CID 822764

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate?
The IUPAC name of [4-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate (CID 8580271) is [4-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate.
What is the SMILES notation for [4-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate?
The canonical SMILES for [4-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate is Cc1cc(SC#N)ccc1NC(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of [4-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate?
The InChIKey is WQBXEBXEOVENRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS2/c1-12-8-15(23-11-19)6-7-16(12)20-17(21)10-22-9-13-2-4-14(18)5-3-13/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of [4-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate?
[4-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate has a molecular weight of 362.91 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate is sourced from PubChem (CID 8580271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).