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

C14H17Cl3N4O3S — CID 2268733

IUPACethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
SMILESCCOC(=O)N[C@@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H17Cl3N4O3S/c1-3-24-13(23)21-11(14(15,16)17)20-12(25)19-10-6-4-9(5-7-10)18-8(2)22/h4-7,11H,3H2,1-2H3,(H,18,22)(H,21,23)(H2,19,20,25)/t11-/m1/s1
InChIKeyCLGXXRGEPKVELF-LLVKDONJSA-N
MW427.74 g/mol
LogP3.37
Rot. Bonds5

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

ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate (PubChem CID 2268733) has the molecular formula C14H17Cl3N4O3S and a molecular weight of 427.74 g/mol. Its IUPAC name is ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
PubChem CID2268733
Molecular FormulaC14H17Cl3N4O3S
Molecular Weight427.74 g/mol
Exact Mass426.01
IUPAC Nameethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
SMILESCCOC(=O)N[C@@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H17Cl3N4O3S/c1-3-24-13(23)21-11(14(15,16)17)20-12(25)19-10-6-4-9(5-7-10)18-8(2)22/h4-7,11H,3H2,1-2H3,(H,18,22)(H,21,23)(H2,19,20,25)/t11-/m1/s1
InChIKeyCLGXXRGEPKVELF-LLVKDONJSA-N
XLogP3.37
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.74
LogP ≤ 53.37
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

ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268669
ethyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 3269554
benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2831119
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate
CID 2887330
ethyl N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 5258722
ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate
CID 18839259
N-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide
CID 35580352
benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268685
ethyl N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2282704
2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3626898
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133219

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate?
The IUPAC name of ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate (CID 2268733) is ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate.
What is the SMILES notation for ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate?
The canonical SMILES for ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate is CCOC(=O)N[C@@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate?
The InChIKey is CLGXXRGEPKVELF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17Cl3N4O3S/c1-3-24-13(23)21-11(14(15,16)17)20-12(25)19-10-6-4-9(5-7-10)18-8(2)22/h4-7,11H,3H2,1-2H3,(H,18,22)(H,21,23)(H2,19,20,25)/t11-/m1/s1.
What are the key properties of ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate?
ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate has a molecular weight of 427.74 g/mol, XLogP of 3.37, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate is sourced from PubChem (CID 2268733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).