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

C17H15BrCl3N3OS — CID 2302498

IUPAC4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1cccc(NC(=S)N[C@@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C17H15BrCl3N3OS/c1-10-3-2-4-13(9-10)22-16(26)24-15(17(19,20)21)23-14(25)11-5-7-12(18)8-6-11/h2-9,15H,1H3,(H,23,25)(H2,22,24,26)/t15-/m1/s1
InChIKeyASFPDMOPUIGNKP-OAHLLOKOSA-N
MW495.66 g/mol
LogP5.17
Rot. Bonds4

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

4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 2302498) has the molecular formula C17H15BrCl3N3OS and a molecular weight of 495.66 g/mol. Its IUPAC name is 4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
PubChem CID2302498
Molecular FormulaC17H15BrCl3N3OS
Molecular Weight495.66 g/mol
Exact Mass492.92
IUPAC Name4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1cccc(NC(=S)N[C@@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C17H15BrCl3N3OS/c1-10-3-2-4-13(9-10)22-16(26)24-15(17(19,20)21)23-14(25)11-5-7-12(18)8-6-11/h2-9,15H,1H3,(H,23,25)(H2,22,24,26)/t15-/m1/s1
InChIKeyASFPDMOPUIGNKP-OAHLLOKOSA-N
XLogP5.17
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.17
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

4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1380236
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114
methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate
CID 2301603
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1371818
4-bromo-N-[(1S)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 2302489
N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98115555
3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 4510688
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 99662280
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133217
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide
CID 4511301
4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide
CID 2906186

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide (CID 2302498) is 4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide is Cc1cccc(NC(=S)N[C@@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is ASFPDMOPUIGNKP-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15BrCl3N3OS/c1-10-3-2-4-13(9-10)22-16(26)24-15(17(19,20)21)23-14(25)11-5-7-12(18)8-6-11/h2-9,15H,1H3,(H,23,25)(H2,22,24,26)/t15-/m1/s1.
What are the key properties of 4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide?
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 495.66 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 2302498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).