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

C18H15Cl4N3O2S — CID 2887228

IUPACN-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide
SMILESCC(=O)c1ccc(NC(=S)NC(NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H15Cl4N3O2S/c1-10(26)11-6-8-12(9-7-11)23-17(28)25-16(18(20,21)22)24-15(27)13-4-2-3-5-14(13)19/h2-9,16H,1H3,(H,24,27)(H2,23,25,28)
InChIKeyOACSXWHHXRJTJB-UHFFFAOYSA-N
MW479.22 g/mol
LogP4.96
Rot. Bonds5

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

N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide (PubChem CID 2887228) has the molecular formula C18H15Cl4N3O2S and a molecular weight of 479.22 g/mol. Its IUPAC name is N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide
PubChem CID2887228
Molecular FormulaC18H15Cl4N3O2S
Molecular Weight479.22 g/mol
Exact Mass476.96
IUPAC NameN-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide
SMILESCC(=O)c1ccc(NC(=S)NC(NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H15Cl4N3O2S/c1-10(26)11-6-8-12(9-7-11)23-17(28)25-16(18(20,21)22)24-15(27)13-4-2-3-5-14(13)19/h2-9,16H,1H3,(H,24,27)(H2,23,25,28)
InChIKeyOACSXWHHXRJTJB-UHFFFAOYSA-N
XLogP4.96
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.22
LogP ≤ 54.96
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

N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide
CID 1336841
2-chloro-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2830375
2-chloro-N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070686
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070687
2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 4640235
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide
CID 4511301
2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3735632
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide
CID 2887322
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3765479
4-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3958463
4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide
CID 2906186

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide?
The IUPAC name of N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide (CID 2887228) is N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide.
What is the SMILES notation for N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide?
The canonical SMILES for N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide is CC(=O)c1ccc(NC(=S)NC(NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide?
The InChIKey is OACSXWHHXRJTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl4N3O2S/c1-10(26)11-6-8-12(9-7-11)23-17(28)25-16(18(20,21)22)24-15(27)13-4-2-3-5-14(13)19/h2-9,16H,1H3,(H,24,27)(H2,23,25,28).
What are the key properties of N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide?
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide has a molecular weight of 479.22 g/mol, XLogP of 4.96, 5 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-chlorobenzamide is sourced from PubChem (CID 2887228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).