Cap-1
Basic information
- CAS
564475-13-4- Standard SMILES
Cc1ccc(NC(=O)NCCSCc2ccc(CN(C)C)o2)cc1Cl- InChIKey
WEYNBWVKOYCCQT-UHFFFAOYSA-N- Molecular formula
- C18H24ClN3O2S
- Average molar mass
- 381.9 g/mol
- Monoisotopic mass
- 381.1277759
Names & identifiers
- Preferred name
- Cap-1
- IUPAC
- 1-(3-chloro-4-methylphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]urea
Names & synonyms
CAP-1564475-13-4UNII-X5U1W7S3VQX5U1W7S3VQUrea, N-(3-chloro-4-methylphenyl)-N'-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea1-(3-chloro-4-methylphenyl)-3-(2-(((5-((dimethylamino)methyl)furan-2-yl)methyl)sulfanyl)ethyl)ureaRefChem:1232571-(3-Chloro-4-Methylphenyl)-3-{2-[({5-[(Dimethylamino)methyl]-2-Furyl}methyl)thio]ethyl}ureaCHEMBL4970581-(3-chloro-4-methylphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ureaJPR
Show more names
orb1737695SCHEMBL4221828SCHEMBL29352175WEYNBWVKOYCCQT-UHFFFAOYSA-NGLXC-21381HMS3604C21BDBM50490577DB08027
Database identifiers
- CAS
564475-13-4- PubChem CID
- 5082818
- ChEMBL
CHEMBL497058- UNII
- X5U1W7S3VQ
- Nikkaji
- J1.903.508E
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 82.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 414
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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