NS 11021 50mg

CAT: 0628-A21710-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0628-A21710-50Size:50 mg

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

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CAS Number

956014-19-0

Chemical Information

NS 11021

CAS Number	956014-19-0
PubChem CID	24825677
IUPAC Name	1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea
Molecular Formula	C16H9BrF6N6S
Molecular Weight	511.2
XLogP	4.8
Topological Polar Surface Area	111
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Heavy Atom Count	30
Formal Charge	0
Complexity	586

SMILES

C1=CC(=C(C=C1Br)C2=NNN=N2)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C16H9BrF6N6S/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)

InChIKey

MDKAFDIKYQMOMF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 956014-19-0

CID: 24825677

Formula: C16H9BrF6N6S

MW: 511.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	511.2
XLogP3	4.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Exact Mass	509.96970
Monoisotopic Mass	509.96970
Topological Polar Surface Area	111 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	586
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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