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

C14H17Cl3N4O2S — CID 2830638

IUPACN-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
SMILESCCC(=O)NC(NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H17Cl3N4O2S/c1-3-11(23)20-12(14(15,16)17)21-13(24)19-10-6-4-9(5-7-10)18-8(2)22/h4-7,12H,3H2,1-2H3,(H,18,22)(H,20,23)(H2,19,21,24)
InChIKeyGMKMOBPOCJIYQT-UHFFFAOYSA-N
MW411.74 g/mol
LogP3.15
Rot. Bonds5

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

N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide (PubChem CID 2830638) has the molecular formula C14H17Cl3N4O2S and a molecular weight of 411.74 g/mol. Its IUPAC name is N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide.

Molecular Properties

Compound NameN-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
PubChem CID2830638
Molecular FormulaC14H17Cl3N4O2S
Molecular Weight411.74 g/mol
Exact Mass410.01
IUPAC NameN-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
SMILESCCC(=O)NC(NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H17Cl3N4O2S/c1-3-11(23)20-12(14(15,16)17)21-13(24)19-10-6-4-9(5-7-10)18-8(2)22/h4-7,12H,3H2,1-2H3,(H,18,22)(H,20,23)(H2,19,21,24)
InChIKeyGMKMOBPOCJIYQT-UHFFFAOYSA-N
XLogP3.15
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.74
LogP ≤ 53.15
H-Bond Donors ≤ 54
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-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
CID 2906050
N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
CID 2145598
N-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide
CID 35580352
ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2268733
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133219
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174
2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3626898
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 4090269
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970
4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3093407
benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2831119
2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide
CID 5013069

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide?
The IUPAC name of N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide (CID 2830638) is N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide.
What is the SMILES notation for N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide?
The canonical SMILES for N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide is CCC(=O)NC(NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide?
The InChIKey is GMKMOBPOCJIYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3N4O2S/c1-3-11(23)20-12(14(15,16)17)21-13(24)19-10-6-4-9(5-7-10)18-8(2)22/h4-7,12H,3H2,1-2H3,(H,18,22)(H,20,23)(H2,19,21,24).
What are the key properties of N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide?
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide has a molecular weight of 411.74 g/mol, XLogP of 3.15, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide is sourced from PubChem (CID 2830638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).