[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate

C17H15Cl2N3O2S — CID 3080496

IUPAC[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H15Cl2N3O2S/c1-22(15(23)9-25-17(20)21)14-7-6-10(18)8-12(14)16(24)11-4-2-3-5-13(11)19/h2-8H,9H2,1H3,(H3,20,21)
InChIKeyUQOABPXHYIRJIU-UHFFFAOYSA-N
MW396.30 g/mol
LogP3.81
Rot. Bonds5

About [2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate

[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate (PubChem CID 3080496) has the molecular formula C17H15Cl2N3O2S and a molecular weight of 396.30 g/mol. Its IUPAC name is [2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate
PubChem CID3080496
Molecular FormulaC17H15Cl2N3O2S
Molecular Weight396.30 g/mol
Exact Mass395.03
IUPAC Name[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H15Cl2N3O2S/c1-22(15(23)9-25-17(20)21)14-7-6-10(18)8-12(14)16(24)11-4-2-3-5-13(11)19/h2-8H,9H2,1H3,(H3,20,21)
InChIKeyUQOABPXHYIRJIU-UHFFFAOYSA-N
XLogP3.81
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide
CID 3058805
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(cyclopentylamino)-N-methylacetamide;hydrochloride
CID 3058807
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-pyrazin-2-ylacetamide
CID 70503262
butanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide
CID 21153641
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone
CID 18069
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;hydrochloride
CID 23355179
[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate
CID 25071198
3-amino-N-(2,4-dichlorophenyl)-N-methylpropanamide
CID 28795222
N-(2-amino-2-oxoethyl)-2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-3-phenylpropanamide
CID 24838460
2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide
CID 62493913
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] carbamimidothioate
CID 36522118
5-chloro-2-[(2-chlorophenyl)methylsulfanyl]benzenecarboximidamide
CID 103288569

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate (CID 3080496) is [2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of [2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate?
The InChIKey is UQOABPXHYIRJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2S/c1-22(15(23)9-25-17(20)21)14-7-6-10(18)8-12(14)16(24)11-4-2-3-5-13(11)19/h2-8H,9H2,1H3,(H3,20,21).
What are the key properties of [2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate?
[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate has a molecular weight of 396.30 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 3080496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).