N-cyano-N'-[4-(2-hydroxyethyl)benzyl]-S-methylisothiourea

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Basic information

CAS: 136081-19-1
Standard SMILES: CSC(=NCc1ccc(CCO)cc1)NC#N
InChIKey: IMPJHWHWIBPSSW-UHFFFAOYSA-N
Molecular formula: C12H15N3OS
Average molar mass: 249.33 g/mol
Monoisotopic mass: 249.09358328

Names & identifiers

Preferred name: N-cyano-N'-[4-(2-hydroxyethyl)benzyl]-S-methylisothiourea
IUPAC: methyl N-cyano-N'-[[4-(2-hydroxyethyl)phenyl]methyl]carbamimidothioate

Names & synonyms

SCHEMBL8566511SCHEMBL8566515SCHEMBL8566519N-cyano-N'-[4-(2-hydroxyethyl)benzyl]-S-methylisothioureaIMPJHWHWIBPSSW-UHFFFAOYSA-NDTXSID001155399136081-19-1Methyl N-cyano-N'-{[4-(2-hydroxyethyl)phenyl]methyl}carbamimidothioateMethyl N-cyano-Na(2)-[[4-(2-hydroxyethyl)phenyl]methyl]carbamimidothioate

Database identifiers

CAS: 136081-19-1
PubChem CID: 19045321
DTXSID: DTXSID001155399

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 93.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 17
Formal charge: 0
Complexity: 289

Related reactions

2 records

New reaction record

HRID 1591191As reactantuspto-grants-1993_04

HRID 1781393As reactantuspto-grants-1997_05

Compound notes

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