Carbamodithioic acid, diethyl-, (1-((2,5-dihydroxyphenyl)methyl)-1H-benzimidazol-2-yl)methyl ester

HCID 55874

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Basic information

CAS: 88797-52-8
Standard SMILES: CCN(CC)C(=S)SCc1nc2ccccc2n1Cc1cc(O)ccc1O
InChIKey: FWEUUBRULMDQQS-UHFFFAOYSA-N
Molecular formula: C20H23N3O2S2
Average molar mass: 401.5 g/mol
Monoisotopic mass: 401.12316933

Names & identifiers

Preferred name: Carbamodithioic acid, diethyl-, (1-((2,5-dihydroxyphenyl)methyl)-1H-benzimidazol-2-yl)methyl ester
IUPAC: [1-[(2,5-dihydroxyphenyl)methyl]benzimidazol-2-yl]methyl N,N-diethylcarbamodithioate

Names & synonyms

88797-52-8Carbamodithioic acid, diethyl-, (1-((2,5-dihydroxyphenyl)methyl)-1H-benzimidazol-2-yl)methyl esterDTXSID30237327RefChem:332826DTXCID30159818{1-[(2,5-Dihydroxyphenyl)methyl]-1H-1,3-benzimidazol-2-yl}methyl diethylcarbamodithioate

Database identifiers

CAS: 88797-52-8
PubChem CID: 55874
DTXSID: DTXSID30237327

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 119 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 27
Formal charge: 0
Complexity: 492

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