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Quinoline-3-carbothioamide

CAT: 0127-OR1049665-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1049665-01Size:100 mg
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CAS Number
1195587-35-9
MDL Number
MFCD20703512
Purity
95%
Smiles
S=C(C1=CC2=CC=CC=C2N=C1)N

Chemical Information

Quinoline-3-carbothioamide
CAS Number1195587-35-9
PubChem CID82669432
IUPAC Namequinoline-3-carbothioamide
Molecular FormulaC10H8N2S
Molecular Weight188.25
XLogP1.7
Topological Polar Surface Area71
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity205
SMILES
C1=CC=C2C(=C1)C=C(C=N2)C(=S)N
InChI
InChI=1S/C10H8N2S/c11-10(13)8-5-7-3-1-2-4-9(7)12-6-8/h1-6H,(H2,11,13)
InChIKey
IDAXSPIOGDQKHO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Quinoline-3-carbothioamide
CAS: 1195587-35-9
CID: 82669432
Formula: C10H8N2S
MW: 188.25
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight188.25
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass188.04081944
Monoisotopic Mass188.04081944
Topological Polar Surface Area71 Ų
Heavy Atom Count13
Formal Charge0
Complexity205
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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