2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide

C13H16Cl3N3O2S — CID 2829951

IUPAC2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide
SMILESCC(C)C(=O)NC(NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl3N3O2S/c1-7(2)10(21)18-11(13(14,15)16)19-12(22)17-8-4-3-5-9(20)6-8/h3-7,11,20H,1-2H3,(H,18,21)(H2,17,19,22)
InChIKeyQJQUPBLOEXPROR-UHFFFAOYSA-N
MW384.72 g/mol
LogP3.15
Rot. Bonds4

About 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide

2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide (PubChem CID 2829951) has the molecular formula C13H16Cl3N3O2S and a molecular weight of 384.72 g/mol. Its IUPAC name is 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide
PubChem CID2829951
Molecular FormulaC13H16Cl3N3O2S
Molecular Weight384.72 g/mol
Exact Mass383.00
IUPAC Name2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide
SMILESCC(C)C(=O)NC(NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl3N3O2S/c1-7(2)10(21)18-11(13(14,15)16)19-12(22)17-8-4-3-5-9(20)6-8/h3-7,11,20H,1-2H3,(H,18,21)(H2,17,19,22)
InChIKeyQJQUPBLOEXPROR-UHFFFAOYSA-N
XLogP3.15
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.72
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'}

Analyze 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide
CID 7024840
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829995
N-[(1R)-2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1380073
4-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]carbamothioylamino]benzoate
CID 3711416
methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate
CID 2301603
methyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate
CID 2308955
2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide
CID 3092625
N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133217
N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide
CID 5254034
3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2260023
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1371818

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide (CID 2829951) is 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide is CC(C)C(=O)NC(NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide?
The InChIKey is QJQUPBLOEXPROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3N3O2S/c1-7(2)10(21)18-11(13(14,15)16)19-12(22)17-8-4-3-5-9(20)6-8/h3-7,11,20H,1-2H3,(H,18,21)(H2,17,19,22).
What are the key properties of 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide?
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide has a molecular weight of 384.72 g/mol, XLogP of 3.15, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide is sourced from PubChem (CID 2829951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).