2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide

C19H20Cl3N3O4S — CID 51681752

IUPAC2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
SMILESCOc1ccc(NC(=S)N[C@H](NC(=O)COc2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H20Cl3N3O4S/c1-27-13-5-3-12(4-6-13)23-18(30)25-17(19(20,21)22)24-16(26)11-29-15-9-7-14(28-2)8-10-15/h3-10,17H,11H2,1-2H3,(H,24,26)(H2,23,25,30)/t17-/m0/s1
InChIKeyFJKAKLZBIMOXSP-KRWDZBQOSA-N
MW492.81 g/mol
LogP3.88
Rot. Bonds8

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

2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 51681752) has the molecular formula C19H20Cl3N3O4S and a molecular weight of 492.81 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID51681752
Molecular FormulaC19H20Cl3N3O4S
Molecular Weight492.81 g/mol
Exact Mass491.02
IUPAC Name2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
SMILESCOc1ccc(NC(=S)N[C@H](NC(=O)COc2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H20Cl3N3O4S/c1-27-13-5-3-12(4-6-13)23-18(30)25-17(19(20,21)22)24-16(26)11-29-15-9-7-14(28-2)8-10-15/h3-10,17H,11H2,1-2H3,(H,24,26)(H2,23,25,30)/t17-/m0/s1
InChIKeyFJKAKLZBIMOXSP-KRWDZBQOSA-N
XLogP3.88
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.81
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethylphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]acetamide
CID 2277382
2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3626898
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 1380663
4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 5253789
ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268669
3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 30075808
1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea
CID 2887248
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2252534
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
CID 98116914

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide (CID 51681752) is 2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide is COc1ccc(NC(=S)N[C@H](NC(=O)COc2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is FJKAKLZBIMOXSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20Cl3N3O4S/c1-27-13-5-3-12(4-6-13)23-18(30)25-17(19(20,21)22)24-16(26)11-29-15-9-7-14(28-2)8-10-15/h3-10,17H,11H2,1-2H3,(H,24,26)(H2,23,25,30)/t17-/m0/s1.
What are the key properties of 2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide?
2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 492.81 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 51681752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).