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

C18H18Cl3N3OS — CID 1106788

IUPAC3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1cccc(C(=O)N[C@H](NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C18H18Cl3N3OS/c1-11-6-5-8-13(10-11)15(25)23-16(18(19,20)21)24-17(26)22-14-9-4-3-7-12(14)2/h3-10,16H,1-2H3,(H,23,25)(H2,22,24,26)/t16-/m1/s1
InChIKeyZESSZCVWILCCMK-MRXNPFEDSA-N
MW430.79 g/mol
LogP4.72
Rot. Bonds4

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

3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 1106788) has the molecular formula C18H18Cl3N3OS and a molecular weight of 430.79 g/mol. Its IUPAC name is 3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
PubChem CID1106788
Molecular FormulaC18H18Cl3N3OS
Molecular Weight430.79 g/mol
Exact Mass429.02
IUPAC Name3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1cccc(C(=O)N[C@H](NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C18H18Cl3N3OS/c1-11-6-5-8-13(10-11)15(25)23-16(18(19,20)21)24-17(26)22-14-9-4-3-7-12(14)2/h3-10,16H,1-2H3,(H,23,25)(H2,22,24,26)/t16-/m1/s1
InChIKeyZESSZCVWILCCMK-MRXNPFEDSA-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

3-chloro-N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 7025535
3-bromo-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 3731670
3-iodo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 3302009
ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 18839518
2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2829994
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1380061
3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 4510688
N-[(1S)-2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1351941
3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 2252592
N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide
CID 170860788
2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3249417
2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]propanamide
CID 2830614

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide (CID 1106788) is 3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide is Cc1cccc(C(=O)N[C@H](NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is ZESSZCVWILCCMK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18Cl3N3OS/c1-11-6-5-8-13(10-11)15(25)23-16(18(19,20)21)24-17(26)22-14-9-4-3-7-12(14)2/h3-10,16H,1-2H3,(H,23,25)(H2,22,24,26)/t16-/m1/s1.
What are the key properties of 3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide?
3-methyl-N-[(1R)-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 3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 1106788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).