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

C19H18Cl3N3O2S — CID 1336841

IUPACN-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide
SMILESCC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H18Cl3N3O2S/c1-11-5-3-4-6-15(11)16(27)24-17(19(20,21)22)25-18(28)23-14-9-7-13(8-10-14)12(2)26/h3-10,17H,1-2H3,(H,24,27)(H2,23,25,28)/t17-/m1/s1
InChIKeyXCPVEFPIHLHARR-QGZVFWFLSA-N
MW458.80 g/mol
LogP4.61
Rot. Bonds5

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

N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide (PubChem CID 1336841) has the molecular formula C19H18Cl3N3O2S and a molecular weight of 458.80 g/mol. Its IUPAC name is N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide
PubChem CID1336841
Molecular FormulaC19H18Cl3N3O2S
Molecular Weight458.80 g/mol
Exact Mass457.02
IUPAC NameN-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide
SMILESCC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H18Cl3N3O2S/c1-11-5-3-4-6-15(11)16(27)24-17(19(20,21)22)25-18(28)23-14-9-7-13(8-10-14)12(2)26/h3-10,17H,1-2H3,(H,24,27)(H2,23,25,28)/t17-/m1/s1
InChIKeyXCPVEFPIHLHARR-QGZVFWFLSA-N
XLogP4.61
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.80
LogP ≤ 54.61
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-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide
CID 2887228
2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2829994
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829995
2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829996
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-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2830375
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide
CID 4511301
4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide
CID 2906186
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide
CID 2887322
2-methyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 4549022
2-methyl-N-[2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3092501

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide?
The IUPAC name of N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide (CID 1336841) is N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide is CC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide?
The InChIKey is XCPVEFPIHLHARR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18Cl3N3O2S/c1-11-5-3-4-6-15(11)16(27)24-17(19(20,21)22)25-18(28)23-14-9-7-13(8-10-14)12(2)26/h3-10,17H,1-2H3,(H,24,27)(H2,23,25,28)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide?
N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide has a molecular weight of 458.80 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide is sourced from PubChem (CID 1336841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).