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

C19H19Cl3FN3O2S — CID 2277382

IUPAC2-(4-ethylphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]acetamide
SMILESCCc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2ccc(F)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H19Cl3FN3O2S/c1-2-12-3-9-15(10-4-12)28-11-16(27)25-17(19(20,21)22)26-18(29)24-14-7-5-13(23)6-8-14/h3-10,17H,2,11H2,1H3,(H,25,27)(H2,24,26,29)/t17-/m0/s1
InChIKeyGYVOPPMKHJBIKX-KRWDZBQOSA-N
MW478.80 g/mol
LogP4.57
Rot. Bonds7

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

2-(4-ethylphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 2277382) has the molecular formula C19H19Cl3FN3O2S and a molecular weight of 478.80 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]acetamide
PubChem CID2277382
Molecular FormulaC19H19Cl3FN3O2S
Molecular Weight478.80 g/mol
Exact Mass477.02
IUPAC Name2-(4-ethylphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]acetamide
SMILESCCc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2ccc(F)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H19Cl3FN3O2S/c1-2-12-3-9-15(10-4-12)28-11-16(27)25-17(19(20,21)22)26-18(29)24-14-7-5-13(23)6-8-14/h3-10,17H,2,11H2,1H3,(H,25,27)(H2,24,26,29)/t17-/m0/s1
InChIKeyGYVOPPMKHJBIKX-KRWDZBQOSA-N
XLogP4.57
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.80
LogP ≤ 54.57
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-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 4510849
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
2-(4-ethylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
CID 2282761
2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3626898
N-(4-ethylphenyl)-2-(4-fluorophenoxy)acetamide
CID 893586
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
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
2-(4-ethylphenoxy)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 26561037
2-(4-ethylphenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 26561038
1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 8616653

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-(4-ethylphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]acetamide (CID 2277382) is 2-(4-ethylphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-(4-ethylphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-(4-ethylphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]acetamide is CCc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2ccc(F)cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2-(4-ethylphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is GYVOPPMKHJBIKX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19Cl3FN3O2S/c1-2-12-3-9-15(10-4-12)28-11-16(27)25-17(19(20,21)22)26-18(29)24-14-7-5-13(23)6-8-14/h3-10,17H,2,11H2,1H3,(H,25,27)(H2,24,26,29)/t17-/m0/s1.
What are the key properties of 2-(4-ethylphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]acetamide?
2-(4-ethylphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 478.80 g/mol, XLogP of 4.57, 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-[(1S)-2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 2277382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).