N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide

C14H9BrClIN2OS — CID 17115477

IUPACN-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1Cl)c1ccc(I)cc1
InChIInChI=1S/C14H9BrClIN2OS/c15-9-3-6-12(11(16)7-9)18-14(21)19-13(20)8-1-4-10(17)5-2-8/h1-7H,(H2,18,19,20,21)
InChIKeyQSWHKQFPBQXDTP-UHFFFAOYSA-N
MW495.57 g/mol
LogP4.83
Rot. Bonds2

About N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide

N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide (PubChem CID 17115477) has the molecular formula C14H9BrClIN2OS and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide
PubChem CID17115477
Molecular FormulaC14H9BrClIN2OS
Molecular Weight495.57 g/mol
Exact Mass493.84
IUPAC NameN-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1Cl)c1ccc(I)cc1
InChIInChI=1S/C14H9BrClIN2OS/c15-9-3-6-12(11(16)7-9)18-14(21)19-13(20)8-1-4-10(17)5-2-8/h1-7H,(H2,18,19,20,21)
InChIKeyQSWHKQFPBQXDTP-UHFFFAOYSA-N
XLogP4.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.83
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

4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide
CID 4673863
5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 3888641
4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide
CID 4212705
N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-chlorobenzamide
CID 4263729
4-bromo-N-(4-bromo-2-chlorophenyl)benzamide
CID 7924398
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 22779129
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1048178
4-bromo-N-(2-chloro-4-iodophenyl)benzamide
CID 47183104
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 17104901
methyl 4-[(4-bromo-2-chlorophenyl)carbamoyl]benzoate
CID 26239580
2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 1018720
5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
CID 5179927

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide (CID 17115477) is N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide is O=C(NC(=S)Nc1ccc(Br)cc1Cl)c1ccc(I)cc1.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide?
The InChIKey is QSWHKQFPBQXDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClIN2OS/c15-9-3-6-12(11(16)7-9)18-14(21)19-13(20)8-1-4-10(17)5-2-8/h1-7H,(H2,18,19,20,21).
What are the key properties of N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide?
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide has a molecular weight of 495.57 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide is sourced from PubChem (CID 17115477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).