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

C18H18Cl3N3OS — CID 2829994

IUPAC2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1ccccc1NC(=S)NC(NC(=O)c1ccccc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C18H18Cl3N3OS/c1-11-7-3-5-9-13(11)15(25)23-16(18(19,20)21)24-17(26)22-14-10-6-4-8-12(14)2/h3-10,16H,1-2H3,(H,23,25)(H2,22,24,26)
InChIKeyHZWBYAUOMMQLIR-UHFFFAOYSA-N
MW430.79 g/mol
LogP4.72
Rot. Bonds4

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

2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 2829994) has the molecular formula C18H18Cl3N3OS and a molecular weight of 430.79 g/mol. Its IUPAC name is 2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
PubChem CID2829994
Molecular FormulaC18H18Cl3N3OS
Molecular Weight430.79 g/mol
Exact Mass429.02
IUPAC Name2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1ccccc1NC(=S)NC(NC(=O)c1ccccc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C18H18Cl3N3OS/c1-11-7-3-5-9-13(11)15(25)23-16(18(19,20)21)24-17(26)22-14-10-6-4-8-12(14)2/h3-10,16H,1-2H3,(H,23,25)(H2,22,24,26)
InChIKeyHZWBYAUOMMQLIR-UHFFFAOYSA-N
XLogP4.72
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.79
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829996
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
2,2-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
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1106788
N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide
CID 1336841
3-chloro-N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 7025535
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829995
2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3641256
3-bromo-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 3731670

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide (CID 2829994) is 2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide is Cc1ccccc1NC(=S)NC(NC(=O)c1ccccc1C)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is HZWBYAUOMMQLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3N3OS/c1-11-7-3-5-9-13(11)15(25)23-16(18(19,20)21)24-17(26)22-14-10-6-4-8-12(14)2/h3-10,16H,1-2H3,(H,23,25)(H2,22,24,26).
What are the key properties of 2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide?
2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 430.79 g/mol, XLogP of 4.72, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 2829994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).