1-(2,4-Dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea
Basic information
- CAS
5971-61-9- Standard SMILES
S=C(NCc1cccnc1)Nc1ccc(Cl)cc1Cl- InChIKey
VPQWRDCZAJXRPF-UHFFFAOYSA-N- Molecular formula
- C13H11Cl2N3S
- Average molar mass
- 312.2 g/mol
- Monoisotopic mass
- 311.0050739
Names & identifiers
- Preferred name
- 1-(2,4-Dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea
- IUPAC
- 1-(2,4-dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea
Names & synonyms
1-(2,4-dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea5971-61-9N-(2,4-dichlorophenyl)-N'-(3-pyridinylmethyl)thioureaCBMicro_039043MLS000681429CHEMBL1526990DTXSID10975114HMS2711C06STK086161AKOS003725755SMR000267818BIM-0039105.P001
Show more names
ST51030389[(2,4-dichlorophenyl)amino][(3-pyridylmethyl)amino]methane-1-thioneN-(2,4-Dichlorophenyl)-N'-[(pyridin-3-yl)methyl]carbamimidothioic acid
Database identifiers
- CAS
5971-61-9- PubChem CID
- 877676
- DTXSID
DTXSID10975114- ChEMBL
CHEMBL1526990
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 69 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 304
Experimental & physicochemical properties
Solubility>46.8 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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