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

C20H22Cl3N3O2S — CID 4510849

IUPAC2-(4-ethylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCCc1ccc(OCC(=O)NC(NC(=S)Nc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H22Cl3N3O2S/c1-3-14-6-10-16(11-7-14)28-12-17(27)25-18(20(21,22)23)26-19(29)24-15-8-4-13(2)5-9-15/h4-11,18H,3,12H2,1-2H3,(H,25,27)(H2,24,26,29)
InChIKeyBGKHWDONBSJMKD-UHFFFAOYSA-N
MW474.84 g/mol
LogP4.74
Rot. Bonds7

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

2-(4-ethylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 4510849) has the molecular formula C20H22Cl3N3O2S and a molecular weight of 474.84 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID4510849
Molecular FormulaC20H22Cl3N3O2S
Molecular Weight474.84 g/mol
Exact Mass473.05
IUPAC Name2-(4-ethylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCCc1ccc(OCC(=O)NC(NC(=S)Nc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H22Cl3N3O2S/c1-3-14-6-10-16(11-7-14)28-12-17(27)25-18(20(21,22)23)26-19(29)24-15-8-4-13(2)5-9-15/h4-11,18H,3,12H2,1-2H3,(H,25,27)(H2,24,26,29)
InChIKeyBGKHWDONBSJMKD-UHFFFAOYSA-N
XLogP4.74
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.84
LogP ≤ 54.74
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

2-(4-ethylphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]acetamide
CID 2277382
2-(4-ethylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
CID 2282761
2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 51681752
2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3626898
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
ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268669
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970
1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea
CID 2887248
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 8616653
1-(4-ethylphenyl)-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 7988129

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-(4-ethylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide (CID 4510849) is 2-(4-ethylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-(4-ethylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-(4-ethylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide is CCc1ccc(OCC(=O)NC(NC(=S)Nc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2-(4-ethylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is BGKHWDONBSJMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl3N3O2S/c1-3-14-6-10-16(11-7-14)28-12-17(27)25-18(20(21,22)23)26-19(29)24-15-8-4-13(2)5-9-15/h4-11,18H,3,12H2,1-2H3,(H,25,27)(H2,24,26,29).
What are the key properties of 2-(4-ethylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide?
2-(4-ethylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 474.84 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 4510849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).