USP8-IN-1

CAT: 0607-BA3897-5Size: 5 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0607-BA3897-5Size:5 mg

Selected

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

Quick Request Actions

CAS Number

2477650-96-5

Form

A solid

Molecular Formula

C18H21N5O3S

Molecular Weight

387.46

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Usp8-IN-1

CAS Number	2477650-96-5
PubChem CID	163408888
IUPAC Name	4-(2-amino-4-methoxyphenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
Molecular Formula	C18H21N5O3S
Molecular Weight	387.5
XLogP	2.4
Topological Polar Surface Area	132
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	27
Formal Charge	0
Complexity	516

SMILES

COC1=CC(=C(C=C1)N2CCN(CC2)C(=S)NC3=CC=C(C=C3)[N+](=O)[O-])N

InChI

InChI=1S/C18H21N5O3S/c1-26-15-6-7-17(16(19)12-15)21-8-10-22(11-9-21)18(27)20-13-2-4-14(5-3-13)23(24)25/h2-7,12H,8-11,19H2,1H3,(H,20,27)

InChIKey

LYQOAIJZQPUZEF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2477650-96-5

CID: 163408888

Formula: C18H21N5O3S

MW: 387.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	387.5
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	387.13651072
Monoisotopic Mass	387.13651072
Topological Polar Surface Area	132 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	516
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