2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide

C17H16Cl3N3O2S — CID 2829996

IUPAC2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1ccccc1C(=O)NC(NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl
InChIInChI=1S/C17H16Cl3N3O2S/c1-10-6-2-3-7-11(10)14(25)22-15(17(18,19)20)23-16(26)21-12-8-4-5-9-13(12)24/h2-9,15,24H,1H3,(H,22,25)(H2,21,23,26)
InChIKeyAQSFQFLWMWLVMT-UHFFFAOYSA-N
MW432.76 g/mol
LogP4.11
Rot. Bonds4

About 2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide

2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 2829996) has the molecular formula C17H16Cl3N3O2S and a molecular weight of 432.76 g/mol. Its IUPAC name is 2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
PubChem CID2829996
Molecular FormulaC17H16Cl3N3O2S
Molecular Weight432.76 g/mol
Exact Mass431.00
IUPAC Name2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1ccccc1C(=O)NC(NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl
InChIInChI=1S/C17H16Cl3N3O2S/c1-10-6-2-3-7-11(10)14(25)22-15(17(18,19)20)23-16(26)21-12-8-4-5-9-13(12)24/h2-9,15,24H,1H3,(H,22,25)(H2,21,23,26)
InChIKeyAQSFQFLWMWLVMT-UHFFFAOYSA-N
XLogP4.11
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.76
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2829994
2-methyl-N-[2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3092501
2-methyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 4549022
2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide
CID 1380207
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829995
N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide
CID 1336841
2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]propanamide
CID 2830614
2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3249417
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide
CID 2252597
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1106788
2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 3601688
3-chloro-N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 7025535

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide (CID 2829996) is 2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide is Cc1ccccc1C(=O)NC(NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is AQSFQFLWMWLVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3N3O2S/c1-10-6-2-3-7-11(10)14(25)22-15(17(18,19)20)23-16(26)21-12-8-4-5-9-13(12)24/h2-9,15,24H,1H3,(H,22,25)(H2,21,23,26).
What are the key properties of 2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide?
2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 432.76 g/mol, XLogP of 4.11, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 2829996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).