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1H-Perimidine-2-thiol

CAT: 0926-FBA83762-01Size: 0.5 gDry Ice: NoHazardous: No
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CAT#:0926-FBA83762-01Size:0.5 g
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CAS Number
30837-62-8
MDL Number
MFCD01161148
Smiles
C1=CC2=C3C (=C1) NC (=S) NC3=CC=C2
Molecular Formula
C11H8N2S
Molecular Weight
200.26 g/mol
Controlled
No

Chemical Information

1H-perimidine-2-thiol
CAS Number30837-62-8
PubChem CID723643
IUPAC Name1,3-dihydroperimidine-2-thione
Molecular FormulaC11H8N2S
Molecular Weight200.26
XLogP2.4
Topological Polar Surface Area56.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity232
SMILES
C1=CC2=C3C(=C1)NC(=S)NC3=CC=C2
InChI
InChI=1S/C11H8N2S/c14-11-12-8-5-1-3-7-4-2-6-9(13-11)10(7)8/h1-6H,(H2,12,13,14)
InChIKey
ZASDGLJUXIVFDL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1H-perimidine-2-thiol
CAS: 30837-62-8
CID: 723643
Formula: C11H8N2S
MW: 200.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight200.26
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass200.04081944
Monoisotopic Mass200.04081944
Topological Polar Surface Area56.2 Ų
Heavy Atom Count14
Formal Charge0
Complexity232
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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