U 19963

CAT: 0127-BUP09961-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP09961-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

404-52-4

Purity

=98%

Smiles

N(C(NC1=CC=C(F)C=C1)=S)C2=CC=C(F)C=C2

Chemical Information

N,N'-Bis(4-fluorophenyl)thiourea

CAS Number	404-52-4
PubChem CID	2826649
IUPAC Name	1,3-bis(4-fluorophenyl)thiourea
Molecular Formula	C13H10F2N2S
Molecular Weight	264.30
XLogP	2.4
Topological Polar Surface Area	56.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	18
Formal Charge	0
Complexity	246

SMILES

C1=CC(=CC=C1NC(=S)NC2=CC=C(C=C2)F)F

InChI

InChI=1S/C13H10F2N2S/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,(H2,16,17,18)

InChIKey

SNQABJUAAUNSEJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 404-52-4

CID: 2826649

Formula: C13H10F2N2S

MW: 264.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	264.30
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	264.05327583
Monoisotopic Mass	264.05327583
Topological Polar Surface Area	56.2 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	246
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