benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate

C19H19Cl3N4O3S — CID 2831119

IUPACbenzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
SMILESCC(=O)Nc1ccc(NC(=S)NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H19Cl3N4O3S/c1-12(27)23-14-7-9-15(10-8-14)24-17(30)25-16(19(20,21)22)26-18(28)29-11-13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H,23,27)(H,26,28)(H2,24,25,30)
InChIKeyXMRBDPCKWPVVQN-UHFFFAOYSA-N
MW489.81 g/mol
LogP4.55
Rot. Bonds6

About benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate

benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate (PubChem CID 2831119) has the molecular formula C19H19Cl3N4O3S and a molecular weight of 489.81 g/mol. Its IUPAC name is benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
PubChem CID2831119
Molecular FormulaC19H19Cl3N4O3S
Molecular Weight489.81 g/mol
Exact Mass488.02
IUPAC Namebenzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
SMILESCC(=O)Nc1ccc(NC(=S)NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H19Cl3N4O3S/c1-12(27)23-14-7-9-15(10-8-14)24-17(30)25-16(19(20,21)22)26-18(28)29-11-13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H,23,27)(H,26,28)(H2,24,25,30)
InChIKeyXMRBDPCKWPVVQN-UHFFFAOYSA-N
XLogP4.55
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.81
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268685
ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2268733
3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid
CID 2268701
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
benzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 92846725
ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268669
N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide
CID 1106755
(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 92846953
N-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide
CID 35580352
N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2303100
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 2301575

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate?
The IUPAC name of benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate (CID 2831119) is benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate.
What is the SMILES notation for benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate?
The canonical SMILES for benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate is CC(=O)Nc1ccc(NC(=S)NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate?
The InChIKey is XMRBDPCKWPVVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N4O3S/c1-12(27)23-14-7-9-15(10-8-14)24-17(30)25-16(19(20,21)22)26-18(28)29-11-13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H,23,27)(H,26,28)(H2,24,25,30).
What are the key properties of benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate?
benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate has a molecular weight of 489.81 g/mol, XLogP of 4.55, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate is sourced from PubChem (CID 2831119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).