N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide

C16H12BrCl3IN3OS — CID 98115555

IUPACN-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
SMILESO=C(N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccc(I)cc1
InChIInChI=1S/C16H12BrCl3IN3OS/c17-10-3-7-12(8-4-10)22-15(26)24-14(16(18,19)20)23-13(25)9-1-5-11(21)6-2-9/h1-8,14H,(H,23,25)(H2,22,24,26)/t14-/m0/s1
InChIKeyXGICNHKIKQBLHK-AWEZNQCLSA-N
MW607.53 g/mol
LogP5.47
Rot. Bonds4

About N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide

N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide (PubChem CID 98115555) has the molecular formula C16H12BrCl3IN3OS and a molecular weight of 607.53 g/mol. Its IUPAC name is N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
PubChem CID98115555
Molecular FormulaC16H12BrCl3IN3OS
Molecular Weight607.53 g/mol
Exact Mass604.80
IUPAC NameN-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
SMILESO=C(N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccc(I)cc1
InChIInChI=1S/C16H12BrCl3IN3OS/c17-10-3-7-12(8-4-10)22-15(26)24-14(16(18,19)20)23-13(25)9-1-5-11(21)6-2-9/h1-8,14H,(H,23,25)(H2,22,24,26)/t14-/m0/s1
InChIKeyXGICNHKIKQBLHK-AWEZNQCLSA-N
XLogP5.47
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.53
LogP ≤ 55.47
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 2305775
N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129831
N-[(1R)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129832
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
4-bromo-N-[(1S)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 2302489
N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide
CID 18839573
4-bromo-N-[2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3780337
N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 3993030
N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 92836395
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 N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide?
The IUPAC name of N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide (CID 98115555) is N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide.
What is the SMILES notation for N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide?
The canonical SMILES for N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide is O=C(N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccc(I)cc1.
What is the InChIKey of N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide?
The InChIKey is XGICNHKIKQBLHK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H12BrCl3IN3OS/c17-10-3-7-12(8-4-10)22-15(26)24-14(16(18,19)20)23-13(25)9-1-5-11(21)6-2-9/h1-8,14H,(H,23,25)(H2,22,24,26)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide?
N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide has a molecular weight of 607.53 g/mol, XLogP of 5.47, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide is sourced from PubChem (CID 98115555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).