ALR2-IN-1

CAT: 0607-BA7162-5Size: 5 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0607-BA7162-5Size:5 mg

Selected

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

Quick Request Actions

CAS Number

2799695-54-6

Form

A solid

Molecular Formula

C16H17N3O2S

Molecular Weight

315.39

Shipping Conditions

Blue ice

Storage Conditions

4°C, protect from light.

Chemical Information

Alr2-IN-1

CAS Number	2799695-54-6
PubChem CID	164887504
IUPAC Name	1-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
Molecular Formula	C16H17N3O2S
Molecular Weight	315.4
XLogP	3.1
Topological Polar Surface Area	98
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	392

SMILES

CC1=CC(=C(C=C1)O)/C=N/NC(=S)NC2=CC(=CC=C2)OC

InChI

InChI=1S/C16H17N3O2S/c1-11-6-7-15(20)12(8-11)10-17-19-16(22)18-13-4-3-5-14(9-13)21-2/h3-10,20H,1-2H3,(H2,18,19,22)/b17-10+

InChIKey

YVXUMITTYYQGMP-LICLKQGHSA-N

Chemical Structure

2D Structure

CAS: 2799695-54-6

CID: 164887504

Formula: C16H17N3O2S

MW: 315.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	315.4
XLogP3	3.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	315.10414797
Monoisotopic Mass	315.10414797
Topological Polar Surface Area	98 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	392
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes