4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide

C17H15Cl4N3O2S — CID 1380239

IUPAC4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](NC(=S)Nc2ccccc2Cl)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C17H15Cl4N3O2S/c1-26-11-8-6-10(7-9-11)14(25)23-15(17(19,20)21)24-16(27)22-13-5-3-2-4-12(13)18/h2-9,15H,1H3,(H,23,25)(H2,22,24,27)/t15-/m1/s1
InChIKeyXUQNQYZSVBMIAB-OAHLLOKOSA-N
MW467.21 g/mol
LogP4.76
Rot. Bonds5

About 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide

4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 1380239) has the molecular formula C17H15Cl4N3O2S and a molecular weight of 467.21 g/mol. Its IUPAC name is 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide
PubChem CID1380239
Molecular FormulaC17H15Cl4N3O2S
Molecular Weight467.21 g/mol
Exact Mass464.96
IUPAC Name4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](NC(=S)Nc2ccccc2Cl)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C17H15Cl4N3O2S/c1-26-11-8-6-10(7-9-11)14(25)23-15(17(19,20)21)24-16(27)22-13-5-3-2-4-12(13)18/h2-9,15H,1H3,(H,23,25)(H2,22,24,27)/t15-/m1/s1
InChIKeyXUQNQYZSVBMIAB-OAHLLOKOSA-N
XLogP4.76
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.21
LogP ≤ 54.76
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

4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
CID 18839287
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1380236
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
CID 98116914
methyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate
CID 51056913
methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 2891775
4-methyl-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 5196273
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 2305777
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 1380668
4-methoxy-N-[(1S)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]benzamide
CID 1132282
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2887204
N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
CID 2830043
4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 5253789

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide (CID 1380239) is 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide is COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccccc2Cl)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is XUQNQYZSVBMIAB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15Cl4N3O2S/c1-26-11-8-6-10(7-9-11)14(25)23-15(17(19,20)21)24-16(27)22-13-5-3-2-4-12(13)18/h2-9,15H,1H3,(H,23,25)(H2,22,24,27)/t15-/m1/s1.
What are the key properties of 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide?
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 467.21 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 1380239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).