N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide

C11H11Cl3N4O3S — CID 1070702

IUPACN-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide
SMILESCC(=O)NC(NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl3N4O3S/c1-6(19)15-9(11(12,13)14)17-10(22)16-7-3-2-4-8(5-7)18(20)21/h2-5,9H,1H3,(H,15,19)(H2,16,17,22)
InChIKeyDFSNYFIXFWVLLH-UHFFFAOYSA-N
MW385.66 g/mol
LogP2.71
Rot. Bonds4

About N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide

N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 1070702) has the molecular formula C11H11Cl3N4O3S and a molecular weight of 385.66 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide
PubChem CID1070702
Molecular FormulaC11H11Cl3N4O3S
Molecular Weight385.66 g/mol
Exact Mass383.96
IUPAC NameN-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide
SMILESCC(=O)NC(NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl3N4O3S/c1-6(19)15-9(11(12,13)14)17-10(22)16-7-3-2-4-8(5-7)18(20)21/h2-5,9H,1H3,(H,15,19)(H2,16,17,22)
InChIKeyDFSNYFIXFWVLLH-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-[(1S)-2,2,2-trichloro-1-[(3-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

2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide
CID 7024840
N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 2830625
N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 98130379
4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2252582
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380050
1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 971078
1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 1298535
3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2829906
1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea
CID 19652393
N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide
CID 5254034
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide
CID 7060107

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide (CID 1070702) is N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide is CC(=O)NC(NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is DFSNYFIXFWVLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N4O3S/c1-6(19)15-9(11(12,13)14)17-10(22)16-7-3-2-4-8(5-7)18(20)21/h2-5,9H,1H3,(H,15,19)(H2,16,17,22).
What are the key properties of N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide?
N-[(1S)-2,2,2-trichloro-1-[(3-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-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 1070702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).