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

C13H15Cl4N3O2S — CID 3626898

IUPAC2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
SMILESCCOc1ccc(NC(=S)NC(NC(=O)CCl)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C13H15Cl4N3O2S/c1-2-22-9-5-3-8(4-6-9)18-12(23)20-11(13(15,16)17)19-10(21)7-14/h3-6,11H,2,7H2,1H3,(H,19,21)(H2,18,20,23)
InChIKeyFFAWIBUNMWBLKQ-UHFFFAOYSA-N
MW419.16 g/mol
LogP3.42
Rot. Bonds6

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

2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 3626898) has the molecular formula C13H15Cl4N3O2S and a molecular weight of 419.16 g/mol. Its IUPAC name is 2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID3626898
Molecular FormulaC13H15Cl4N3O2S
Molecular Weight419.16 g/mol
Exact Mass416.96
IUPAC Name2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
SMILESCCOc1ccc(NC(=S)NC(NC(=O)CCl)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C13H15Cl4N3O2S/c1-2-22-9-5-3-8(4-6-9)18-12(23)20-11(13(15,16)17)19-10(21)7-14/h3-6,11H,2,7H2,1H3,(H,19,21)(H2,18,20,23)
InChIKeyFFAWIBUNMWBLKQ-UHFFFAOYSA-N
XLogP3.42
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.16
LogP ≤ 53.42
H-Bond Donors ≤ 53
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

ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268669
1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea
CID 2887248
2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 51681752
4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2898177
benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268685
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
2-(4-ethylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 4510849
3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 4551667
2-(4-ethylphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]acetamide
CID 2277382
3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 30075808
ethyl N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 5258722
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133219

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide (CID 3626898) is 2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide is CCOc1ccc(NC(=S)NC(NC(=O)CCl)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is FFAWIBUNMWBLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl4N3O2S/c1-2-22-9-5-3-8(4-6-9)18-12(23)20-11(13(15,16)17)19-10(21)7-14/h3-6,11H,2,7H2,1H3,(H,19,21)(H2,18,20,23).
What are the key properties of 2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide?
2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 419.16 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 3626898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).