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

C19H20Cl3N3O2S — CID 18839287

IUPAC4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCCc1ccccc1NC(=S)NC(NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H20Cl3N3O2S/c1-3-12-6-4-5-7-15(12)23-18(28)25-17(19(20,21)22)24-16(26)13-8-10-14(27-2)11-9-13/h4-11,17H,3H2,1-2H3,(H,24,26)(H2,23,25,28)
InChIKeyVKUYFJLYOOVUFL-UHFFFAOYSA-N
MW460.81 g/mol
LogP4.67
Rot. Bonds6

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

4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 18839287) has the molecular formula C19H20Cl3N3O2S and a molecular weight of 460.81 g/mol. Its IUPAC name is 4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
PubChem CID18839287
Molecular FormulaC19H20Cl3N3O2S
Molecular Weight460.81 g/mol
Exact Mass459.03
IUPAC Name4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCCc1ccccc1NC(=S)NC(NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H20Cl3N3O2S/c1-3-12-6-4-5-7-15(12)23-18(28)25-17(19(20,21)22)24-16(26)13-8-10-14(27-2)11-9-13/h4-11,17H,3H2,1-2H3,(H,24,26)(H2,23,25,28)
InChIKeyVKUYFJLYOOVUFL-UHFFFAOYSA-N
XLogP4.67
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.81
LogP ≤ 54.67
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-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
CID 18839283
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380239
2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide
CID 18839296
ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate
CID 18839259
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
4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 5253789
N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide
CID 18839265
methyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 2891775
ethyl 2-[[1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate
CID 18839539
4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 3815950
4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 1336851

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide (CID 18839287) is 4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide is CCc1ccccc1NC(=S)NC(NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is VKUYFJLYOOVUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3N3O2S/c1-3-12-6-4-5-7-15(12)23-18(28)25-17(19(20,21)22)24-16(26)13-8-10-14(27-2)11-9-13/h4-11,17H,3H2,1-2H3,(H,24,26)(H2,23,25,28).
What are the key properties of 4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide?
4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 460.81 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 18839287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).