N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide

C11H11Cl3N4O3S — CID 2830625

IUPACN-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
SMILESCC(=O)NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl3N4O3S/c1-6(19)15-9(11(12,13)14)17-10(22)16-7-2-4-8(5-3-7)18(20)21/h2-5,9H,1H3,(H,15,19)(H2,16,17,22)
InChIKeyDYMLKNCJEMMPPO-UHFFFAOYSA-N
MW385.66 g/mol
LogP2.71
Rot. Bonds4

About N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide

N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 2830625) has the molecular formula C11H11Cl3N4O3S and a molecular weight of 385.66 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
PubChem CID2830625
Molecular FormulaC11H11Cl3N4O3S
Molecular Weight385.66 g/mol
Exact Mass383.96
IUPAC NameN-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
SMILESCC(=O)NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl3N4O3S/c1-6(19)15-9(11(12,13)14)17-10(22)16-7-2-4-8(5-3-7)18(20)21/h2-5,9H,1H3,(H,15,19)(H2,16,17,22)
InChIKeyDYMLKNCJEMMPPO-UHFFFAOYSA-N
XLogP2.71
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.66
LogP ≤ 52.71
H-Bond Donors ≤ 53
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide 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

N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 1070702
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide
CID 7060107
2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 2830341
4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 5056899
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide
CID 7024840
4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2252582
3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 5057243
(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid
CID 175604373
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
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide (CID 2830625) is N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide is CC(=O)NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is DYMLKNCJEMMPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N4O3S/c1-6(19)15-9(11(12,13)14)17-10(22)16-7-2-4-8(5-3-7)18(20)21/h2-5,9H,1H3,(H,15,19)(H2,16,17,22).
What are the key properties of N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide?
N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 385.66 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 2830625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).