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Antimicrobial agent-3

CAT: 0013-GTR19188011-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19188011-01Size:25 mg
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Description
Antimicrobial agent-3
CAS Number
1902712-34-8
Field of Research
Infectious Disease & Virology
Smiles
N (C (NC1=CC=C (C#N) C=C1) =O) C2=C (S) C=CC=C2
Molecular Formula
C14H11N3OS
Molecular Weight
269.32
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Antimicrobial agent-3
CAS Number1902712-34-8
PubChem CID108886377
IUPAC Name1-(4-cyanophenyl)-3-(2-sulfanylphenyl)urea
Molecular FormulaC14H11N3OS
Molecular Weight269.32
XLogP2.4
Topological Polar Surface Area65.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity357
SMILES
C1=CC=C(C(=C1)NC(=O)NC2=CC=C(C=C2)C#N)S
InChI
InChI=1S/C14H11N3OS/c15-9-10-5-7-11(8-6-10)16-14(18)17-12-3-1-2-4-13(12)19/h1-8,19H,(H2,16,17,18)
InChIKey
LDLRFKOIHQZNJS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antimicrobial agent-3
CAS: 1902712-34-8
CID: 108886377
Formula: C14H11N3OS
MW: 269.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight269.32
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass269.06228316
Monoisotopic Mass269.06228316
Topological Polar Surface Area65.9 Ų
Heavy Atom Count19
Formal Charge0
Complexity357
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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