ML216 50mg

CAT: 0628-A21754-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0628-A21754-50Size:50 mg

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CAS Number

1430213-30-1

Chemical Information

ML216

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea is a member of ureas.

CAS Number	1430213-30-1
PubChem CID	49852229
IUPAC Name	1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
Molecular Formula	C15H9F4N5OS
Molecular Weight	383.3
XLogP	2.8
Topological Polar Surface Area	108
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Heavy Atom Count	26
Formal Charge	0
Complexity	491

SMILES

C1=CC(=C(C=C1NC(=O)NC2=NN=C(S2)C3=CC=NC=C3)C(F)(F)F)F

InChI

InChI=1S/C15H9F4N5OS/c16-11-2-1-9(7-10(11)15(17,18)19)21-13(25)22-14-24-23-12(26-14)8-3-5-20-6-4-8/h1-7H,(H2,21,22,24,25)

InChIKey

WMCOYUSJXXCHFH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1430213-30-1

CID: 49852229

Formula: C15H9F4N5OS

MW: 383.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	383.3
XLogP3	2.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	383.04639375
Monoisotopic Mass	383.04639375
Topological Polar Surface Area	108 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	491
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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