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Compound Fr13520

CAT: 0931-Fr13520-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr13520-02Size:2 mg
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CAS Number
22244-35-5
Bioactivity
Compound Fr13520, with CAS No. 22244-35-5, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13520 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
CCCCNC(=S)Nc1cccc(OC)c1
Molecular Formula
C12H18N2OS
Molecular Weight
238.35
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-Butyl-3-(3-methoxyphenyl)thiourea
CAS Number22244-35-5
PubChem CID2245738
IUPAC Name1-butyl-3-(3-methoxyphenyl)thiourea
Molecular FormulaC12H18N2OS
Molecular Weight238.35
XLogP2.7
Topological Polar Surface Area65.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count16
Formal Charge0
Complexity211
SMILES
CCCCNC(=S)NC1=CC(=CC=C1)OC
InChI
InChI=1S/C12H18N2OS/c1-3-4-8-13-12(16)14-10-6-5-7-11(9-10)15-2/h5-7,9H,3-4,8H2,1-2H3,(H2,13,14,16)
InChIKey
CLAHZRYQUAYFGD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Butyl-3-(3-methoxyphenyl)thiourea
CAS: 22244-35-5
CID: 2245738
Formula: C12H18N2OS
MW: 238.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight238.35
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass238.11398438
Monoisotopic Mass238.11398438
Topological Polar Surface Area65.4 Ų
Heavy Atom Count16
Formal Charge0
Complexity211
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

Related Products

CatalogName
Fr13320-01Compound Fr13320
Fr14520-01Compound Fr14520
Fr13250-01Compound Fr13250
Fr13560-01Compound Fr13560
Fr13502-01Compound Fr13502
Fr13529-01Compound Fr13529
Fr13528-01Compound Fr13528
Fr13580-01Compound Fr13580
Fr13550-01Compound Fr13550
Fr13420-01Compound Fr13420

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