Basic information
- Standard SMILES
CC#CCN=C(NC#N)SC- InChIKey
MWSSYOOKGBJZFI-UHFFFAOYSA-N- Molecular formula
- C7H9N3S
- Average molar mass
- 167.23 g/mol
Names & identifiers
- Preferred name
- N-(2-Butyn-1-yl)-N'-cyano-S-methylisothiourea
- IUPAC
- methyl N'-but-2-ynyl-N-cyanocarbamimidothioate
Names & synonyms
SCHEMBL11067256SCHEMBL11067258SCHEMBL11067261SCHEMBL11510107MWSSYOOKGBJZFI-UHFFFAOYSA-NN-(2-Butyn-1-yl)-N'-cyano-S-methylisothioureaN-Cyano-N'-(2-butyn-1-yl)-S-methylisothiourea
Database identifiers
- PubChem CID
- 20458641
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 73.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 247
Related reactions
1 records
Compound notes
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