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S[3-Indolyl]isothiuronium Iodide

CAT: 0024-sc-220086Size: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-220086Size:1 g
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CAS Number
26377-76-4

Chemical Information

2-1H-Indol-3-ylisothiourea, monohydroiodide
CAS Number26377-76-4
PubChem CID2770945
IUPAC Name1H-indol-3-yl carbamimidothioate;hydroiodide
Molecular FormulaC9H10IN3S
Molecular Weight319.17
Topological Polar Surface Area91
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity207
SMILES
C1=CC=C2C(=C1)C(=CN2)SC(=N)N.I
InChI
InChI=1S/C9H9N3S.HI/c10-9(11)13-8-5-12-7-4-2-1-3-6(7)8;/h1-5,12H,(H3,10,11);1H
InChIKey
LQKOQCZXEQTTIW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-1H-Indol-3-ylisothiourea, monohydroiodide
CAS: 26377-76-4
CID: 2770945
Formula: C9H10IN3S
MW: 319.17
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight319.17
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass318.96402
Monoisotopic Mass318.96402
Topological Polar Surface Area91 Ų
Heavy Atom Count14
Formal Charge0
Complexity207
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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