Sulfuric acid--2-amino-1-phenylpropyl carbamimidothioate (1/1)

HCID 113702

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Basic information

CAS: 63680-54-6
Standard SMILES: CC(N)C(SC(=N)N)c1ccccc1.O=S(=O)(O)O
InChIKey: SOQMOFNBWBVHAF-UHFFFAOYSA-N
Molecular formula: C10H17N3O4S2
Average molar mass: 307.4 g/mol
Monoisotopic mass: 307.06604838

Names & identifiers

Preferred name: Sulfuric acid--2-amino-1-phenylpropyl carbamimidothioate (1/1)
IUPAC: (2-amino-1-phenylpropyl) carbamimidothioate;sulfuric acid

Names & synonyms

DTXSID8097994763680-54-6Sulfuric acid--2-amino-1-phenylpropyl carbamimidothioate (1/1)RefChem:1099257DTXCID801407227Pseudourea, 2-thio-, 2-amino-1-phenylpropyl-, sulfateUSAF B-1122-Amino-1-phenyl-propyl-isothiouronium sulfatePseudourea, 2-amino-1-(phenylpropyl)-2-thio-, hydrogen sulfate

Database identifiers

CAS: 63680-54-6
PubChem CID: 113702
DTXSID: DTXSID80979947

Properties

Computed structural properties

Topological polar surface area: 184 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 271

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