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

C17H15Cl4N3O2S — CID 3735632

IUPAC2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide
SMILESCOc1ccccc1C(=O)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H15Cl4N3O2S/c1-26-13-5-3-2-4-12(13)14(25)23-15(17(19,20)21)24-16(27)22-11-8-6-10(18)7-9-11/h2-9,15H,1H3,(H,23,25)(H2,22,24,27)
InChIKeyIYNYPNMHNGVDCF-UHFFFAOYSA-N
MW467.21 g/mol
LogP4.76
Rot. Bonds5

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

2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 3735632) has the molecular formula C17H15Cl4N3O2S and a molecular weight of 467.21 g/mol. Its IUPAC name is 2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide
PubChem CID3735632
Molecular FormulaC17H15Cl4N3O2S
Molecular Weight467.21 g/mol
Exact Mass464.96
IUPAC Name2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide
SMILESCOc1ccccc1C(=O)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H15Cl4N3O2S/c1-26-13-5-3-2-4-12(13)14(25)23-15(17(19,20)21)24-16(27)22-11-8-6-10(18)7-9-11/h2-9,15H,1H3,(H,23,25)(H2,22,24,27)
InChIKeyIYNYPNMHNGVDCF-UHFFFAOYSA-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

ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 92844247
2-methoxy-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3465127
3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 44721806
2-chloro-N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070686
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070687
2-chloro-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2830375
2-methoxy-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 3745827
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide
CID 2887228
2-methoxy-N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide
CID 1113291
2-methoxy-N-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylcarbamothioylamino)ethyl]benzamide
CID 3094495
2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 4640235
N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide
CID 1336841

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide (CID 3735632) is 2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide is COc1ccccc1C(=O)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is IYNYPNMHNGVDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl4N3O2S/c1-26-13-5-3-2-4-12(13)14(25)23-15(17(19,20)21)24-16(27)22-11-8-6-10(18)7-9-11/h2-9,15H,1H3,(H,23,25)(H2,22,24,27).
What are the key properties of 2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide?
2-methoxy-N-[2,2,2-trichloro-1-[(4-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 2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 3735632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).