3-[(2-Chloro-5-iodobenzoyl)carbamothioylamino]-4-methylbenzoic acid
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Basic information
- CAS
433953-08-3- Standard SMILES
Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1cc(I)ccc1Cl- InChIKey
RJWNQMFHXYVWLI-UHFFFAOYSA-N- Molecular formula
- C16H12ClIN2O3S
- Average molar mass
- 474.7 g/mol
- Monoisotopic mass
- 473.93019
Names & identifiers
- Preferred name
- 3-[(2-Chloro-5-iodobenzoyl)carbamothioylamino]-4-methylbenzoic acid
- IUPAC
- 3-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylbenzoic acid
- English name
- 3-[[[(2-CHLORO-5-IODOBENZOYL)AMINO]THIOXOMETHYL]AMINO]-4-METHYL-BENZOIC ACID
- Molecular formula
- C16H12ClIN2O3S
- Molecular weight
- 474.7
Names & synonyms
433953-08-33-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylbenzoic acidZINC22289863-(3-(2-chloro-5-iodobenzoyl)thioureido)-4-methylbenzoic acid3-[[[(2-CHLORO-5-IODOBENZOYL)AMINO]THIOXOMETHYL]AMINO]-4-METHYL-BENZOIC ACIDDTXSID20365401MFCD03245354STK104531AKOS000102781ZINC0000022289863(3(2chloro5iodobenzoyl)thioureido)4methylbenzoicacid3((2CHLORO5IODOBENZOYL)CARBAMOTHIOYLAMINO)4METHYLBENZOICACID
Show more names
BENZOIC ACID, 3-[[[(2-CHLORO-5-IODOBENZOYL)AMINO]THIOXOMETHYL]AMINO]-4-METHYL-
CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C2=C(C=CC(=C2)I)Cl3-{[(2-Chloro-5-iodobenzoyl)carbamothioyl]amino}-4-methylbenzoic acidBENZOICACID3((((2CHLORO5IODOBENZOYL)AMINO)THIOXOMETHYL)AMINO)4METHYL3((((2CHLORO5IODOPHENYL)CARBONYL)CARBAMOTHIOYL)AMINO)4METHYLBENZOICACID3-({[(2-chloro-5-iodobenzoyl)amino]carbonothioyl}amino)-4-methylbenzoic acid3-({[(2-chloro-5-iodophenyl)carbonyl]carbamothioyl}amino)-4-methylbenzoic acid
Database identifiers
- CAS
433953-08-3- PubChem CID
- 1860733
- DTXSID
DTXSID20365401
Properties
Computed structural propertiesFilling in
- XLogP
- 4.7
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 508
Physicochemical properties
- Density
- 1.815 · 1.815±0.06 g/cm3(Predicted)
- pka
- 4.22 · 4.22±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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