Basic information
- CAS
309740-29-2- Standard SMILES
Cn1c(SCc2ccccc2Br)nc2sc3c(c2c1=O)CCCC3- InChIKey
QKAIJKZVXXIUBH-UHFFFAOYSA-N- Molecular formula
- C18H17BrN2OS2
- Average molar mass
- 421.4 g/mol
- Monoisotopic mass
- 419.99657
Names & identifiers
- Preferred name
- 2-[(2-Bromophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- IUPAC
- 2-[(2-bromophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- English name
- 2-[(2-bromobenzyl)sulfanyl]-3-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
- Molecular formula
- C18H17BrN2OS2
- Molecular weight
- 421.37438
Names & synonyms
2-[(2-bromophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one2-[(2-bromobenzyl)sulfanyl]-3-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-oneAKOS001744056ST50428637AG-205/14378036SR-01000530060SR-01000530060-12-[(2-bromobenzyl)thio]-3-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one2-{[(2-bromophenyl)methyl]sulfanyl}-3-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one309740-29-2
Database identifiers
- CAS
309740-29-2- PubChem CID
- 1038729
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 86.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 529
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
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Compound notes
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