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

C18H18Cl3N3O2S — CID 2831444

IUPAC3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCOc1cccc(C(=O)NC(NC(=S)Nc2ccc(C)cc2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C18H18Cl3N3O2S/c1-11-6-8-13(9-7-11)22-17(27)24-16(18(19,20)21)23-15(25)12-4-3-5-14(10-12)26-2/h3-10,16H,1-2H3,(H,23,25)(H2,22,24,27)
InChIKeyKWTBOCIPBHQPTH-UHFFFAOYSA-N
MW446.79 g/mol
LogP4.42
Rot. Bonds5

About 3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide

3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 2831444) has the molecular formula C18H18Cl3N3O2S and a molecular weight of 446.79 g/mol. Its IUPAC name is 3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
PubChem CID2831444
Molecular FormulaC18H18Cl3N3O2S
Molecular Weight446.79 g/mol
Exact Mass445.02
IUPAC Name3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCOc1cccc(C(=O)NC(NC(=S)Nc2ccc(C)cc2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C18H18Cl3N3O2S/c1-11-6-8-13(9-7-11)22-17(27)24-16(18(19,20)21)23-15(25)12-4-3-5-14(10-12)26-2/h3-10,16H,1-2H3,(H,23,25)(H2,22,24,27)
InChIKeyKWTBOCIPBHQPTH-UHFFFAOYSA-N
XLogP4.42
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.79
LogP ≤ 54.42
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

3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 30075808
3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 4604378
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1380236
4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide
CID 2906186
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 2305775
3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 4551667
N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide
CID 170860788
3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 2252592
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070687
2-chloro-N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070686
2-chloro-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2830375

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide (CID 2831444) is 3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide is COc1cccc(C(=O)NC(NC(=S)Nc2ccc(C)cc2)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is KWTBOCIPBHQPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3N3O2S/c1-11-6-8-13(9-7-11)22-17(27)24-16(18(19,20)21)23-15(25)12-4-3-5-14(10-12)26-2/h3-10,16H,1-2H3,(H,23,25)(H2,22,24,27).
What are the key properties of 3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide?
3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 446.79 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 2831444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).