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Basic information
- CAS
486-17-9- Standard SMILES
CCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1- InChIKey
IZLPZXSZLLELBJ-UHFFFAOYSA-N- Molecular formula
- C21H29NS2
- Average molar mass
- 359.6 g/mol
- Monoisotopic mass
- 359.17414228
Names & identifiers
- Preferred name
- Captodiame
- IUPAC
- 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine
- English name
- captodiame
- Molecular formula
- C21H29NS2
- Molecular weight
- 359.59
Names & synonyms
CaptodiameCaptodiamine486-17-9VUFB2350H93K9455DDDTXSID508620142-((p-(Butylthio)-alpha-phenylbenzyl)thio)-N,N-dimethylethylamineETHYLAMINE, 2-((p-(BUTYLTHIO)-alpha-PHENYLBENZYL)THIO)-N,N-DIMETHYL-RefChem:123338DTXCID70810850(2-(((4-(butylsulfanyl)phenyl)(phenyl)methyl)sulfanyl)ethyl)dimethylamine207-629-1
Show more names
BRN 26253672-[[[4-(butylthio)phenyl]-phenyl-methyl]thio]ethyl-dimethyl-amineEthanamine, 2-[[[4-(butylthio)phenyl]phenylmethyl]thio]-N,N-dimethyl-2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine2-[(4-butylsulfanylphenyl)-phenyl-methyl]sulfanyl-N,N-dimethyl-ethanamine
CaptodiaminCaptodraminCaptodramineCovatinCaptodiamKaptodiaminCaptodiamoN 68
Database identifiers
- CAS
486-17-9- PubChem CID
- 10240
- DTXSID
DTXSID50862014- ChEMBL
CHEMBL2110809- ChEBI
CHEBI:135521- UNII
- H93K9455DD
- EC Number
- 207-629-1
- Nikkaji
- J6.007K
Properties
Computed structural propertiesFilling in
- XLogP
- 5.9
- Topological polar surface area
- 53.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 307
Physicochemical properties
- Density
- 1.12 · 1.1200 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- FDA UNII
- 93 K9455DD · H93K9455DD
- ATC code
- 5 BB02 · N05BB02
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers6 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: Captodiame is a diarylmethane.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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