5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide

C15H8BrClF3IN2OS — CID 3506644

IUPAC5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(I)cc1C(F)(F)F)c1cc(Br)ccc1Cl
InChIInChI=1S/C15H8BrClF3IN2OS/c16-7-1-3-11(17)9(5-7)13(24)23-14(25)22-12-4-2-8(21)6-10(12)15(18,19)20/h1-6H,(H2,22,23,24,25)
InChIKeyIBOQJQIAENJEGW-UHFFFAOYSA-N
MW563.56 g/mol
LogP5.85
Rot. Bonds2

About 5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide

5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 3506644) has the molecular formula C15H8BrClF3IN2OS and a molecular weight of 563.56 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID3506644
Molecular FormulaC15H8BrClF3IN2OS
Molecular Weight563.56 g/mol
Exact Mass561.82
IUPAC Name5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(I)cc1C(F)(F)F)c1cc(Br)ccc1Cl
InChIInChI=1S/C15H8BrClF3IN2OS/c16-7-1-3-11(17)9(5-7)13(24)23-14(25)22-12-4-2-8(21)6-10(12)15(18,19)20/h1-6H,(H2,22,23,24,25)
InChIKeyIBOQJQIAENJEGW-UHFFFAOYSA-N
XLogP5.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.56
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 3888641
2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 1018720
2-chloro-N-[(2,4-dichlorophenyl)carbamothioyl]-5-iodobenzamide
CID 2202064
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide
CID 17115477
5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17317037
5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3915278
3,6-dichloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17317044
2,5-dichloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
CID 4593422
2-chloro-5-iodo-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 2205811
5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 3348491
2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 1048232
N-[(2-carbamoylphenyl)carbamothioyl]-2-chloro-5-iodobenzamide
CID 1305548

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 3506644) is 5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(I)cc1C(F)(F)F)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is IBOQJQIAENJEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClF3IN2OS/c16-7-1-3-11(17)9(5-7)13(24)23-14(25)22-12-4-2-8(21)6-10(12)15(18,19)20/h1-6H,(H2,22,23,24,25).
What are the key properties of 5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 563.56 g/mol, XLogP of 5.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3506644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).