N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide

C19H18Cl3N3O2S — CID 2887364

IUPACN-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
SMILESCC(=O)c1ccc(NC(=S)NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H18Cl3N3O2S/c1-12(26)14-7-9-15(10-8-14)23-18(28)25-17(19(20,21)22)24-16(27)11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H,24,27)(H2,23,25,28)
InChIKeyXDJFIKWBKYTBRW-UHFFFAOYSA-N
MW458.80 g/mol
LogP4.23
Rot. Bonds6

About N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide

N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide (PubChem CID 2887364) has the molecular formula C19H18Cl3N3O2S and a molecular weight of 458.80 g/mol. Its IUPAC name is N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
PubChem CID2887364
Molecular FormulaC19H18Cl3N3O2S
Molecular Weight458.80 g/mol
Exact Mass457.02
IUPAC NameN-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
SMILESCC(=O)c1ccc(NC(=S)NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H18Cl3N3O2S/c1-12(26)14-7-9-15(10-8-14)23-18(28)25-17(19(20,21)22)24-16(27)11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H,24,27)(H2,23,25,28)
InChIKeyXDJFIKWBKYTBRW-UHFFFAOYSA-N
XLogP4.23
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.80
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(Bis(2-chloroethyl)amino)-N-p-tolylbenzamide
CID 46207013
4-(4-acetylphenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 16012840
4-[(anilinocarbonyl)amino]-N-methylbenzamide
CID 726388
N-(2,2,2-Trichloro-1-(((mesitylamino)carbothioyl)amino)ethyl)benzamide
CID 2887414
2-phenyl-N-(2,2,2-trichloro-1-(p-tolylamino)ethyl)acetamide
CID 4109111
N-{2,2,2-Trichloro-1-[3-(2,4-dimethyl-phenyl)-thioureido]-ethyl}-benzamide
CID 3090814
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
N-(4-acetylphenyl)-4-benzylpiperidine-1-carbothioamide
CID 2039782
1-[(4-Acetylphenyl)carbamothioylamino]-3-cyclohexylurea
CID 2422711
N-(4-acetylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 2955257
N-(4-acetylphenyl)pyrrolidine-1-carbothioamide
CID 19653630
N-(1-p-Tolylthiocarbamoyl-piperidin-4-yl)-benzamide
CID 24792377

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide?
The IUPAC name of N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide (CID 2887364) is N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide.
What is the SMILES notation for N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide?
The canonical SMILES for N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide is CC(=O)c1ccc(NC(=S)NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide?
The InChIKey is XDJFIKWBKYTBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3O2S/c1-12(26)14-7-9-15(10-8-14)23-18(28)25-17(19(20,21)22)24-16(27)11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H,24,27)(H2,23,25,28).
What are the key properties of N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide?
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide has a molecular weight of 458.80 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide is sourced from PubChem (CID 2887364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).