3-[[Sulfanylidene-[[2,2,2-trichloro-1-[[(3-nitrophenyl)-oxomethyl]amino]ethyl]amino]methyl]amino]benzoic acid
Basic information
- CAS
294657-98-0- Standard SMILES
O=C(O)c1cccc(NC(=S)NC(NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1- InChIKey
GPWHVVCHKQBJTJ-UHFFFAOYSA-N- Molecular formula
- C17H13Cl3N4O5S
- Average molar mass
- 491.7 g/mol
- Monoisotopic mass
- 489.967224
Overview
3-[[sulfanylidene-[[2,2,2-trichloro-1-[[(3-nitrophenyl)-oxomethyl]amino]ethyl]amino]methyl]amino]benzoic acid is a member of thioureas.
Names & identifiers
- Preferred name
- 3-[[Sulfanylidene-[[2,2,2-trichloro-1-[[(3-nitrophenyl)-oxomethyl]amino]ethyl]amino]methyl]amino]benzoic acid
- IUPAC
- 3-[[2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
- English name
- 3-(3-(2,2,2-Trichloro-1-(3-nitro-benzoylamino)-ethyl)-thioureido)-benzoic acid
- Molecular formula
- C17H13Cl3N4O5S
- Molecular weight
- 491.73
Names & synonyms
3-[[2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acidMLS0007137933-[[sulfanylidene-[[2,2,2-trichloro-1-[[(3-nitrophenyl)-oxomethyl]amino]ethyl]amino]methyl]amino]benzoic acidSMR0002732743-{[({2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl}amino)carbonothioyl]amino}benzoic acid3-{[(2,2,2-trichloro-1-{[(3-nitrophenyl)carbonyl]amino}ethyl)carbamothioyl]amino}benzoic acidCBDivE_001715CHEMBL1567471BDBM47967cid_2830008CHEBI:114988HMS2767F24
Show more names
Benzoic acid, 3-[[thioxo[[2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]amino]methyl]amino]-
STK369576AKOS000532596AKOS022076947ST50743749Q271968323-(3-(2,2,2-TRICHLORO-1-(3-NITRO-BENZOYLAMINO)-ETHYL)-THIOUREIDO)-BENZOIC ACID3-[[2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]thiocarbamoylamino]benzoic acid3-[[2,2,2-tris(chloranyl)-1-[(3-nitrophenyl)carbonylamino]ethyl]carbamothioylamino]benzoic acid
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 168 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 673
Physicochemical properties
- Density
- 1.642 · 1.642±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.085 · 4.085±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…