USP8-IN-3

CAT: 0607-BA3910-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0607-BA3910-25Size:25 mg

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

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CAS Number

2477651-10-6

Form

A solid

Molecular Formula

C18H18F3N5O2S

Molecular Weight

425.43

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Usp8-IN-3

CAS Number	2477651-10-6
PubChem CID	150116188
IUPAC Name	1-(4-nitrophenyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiourea
Molecular Formula	C18H18F3N5O2S
Molecular Weight	425.4
XLogP	3.9
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Heavy Atom Count	29
Formal Charge	0
Complexity	573

SMILES

C1CN(CCC1NC(=S)NC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC(=N3)C(F)(F)F

InChI

InChI=1S/C18H18F3N5O2S/c19-18(20,21)15-2-1-3-16(24-15)25-10-8-13(9-11-25)23-17(29)22-12-4-6-14(7-5-12)26(27)28/h1-7,13H,8-11H2,(H2,22,23,29)

InChIKey

DYHHEFBWFATDAN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2477651-10-6

CID: 150116188

Formula: C18H18F3N5O2S

MW: 425.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	425.4
XLogP3	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	425.11333049
Monoisotopic Mass	425.11333049
Topological Polar Surface Area	118 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	573
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