JYL-1511

CAT: 0024-sc-202677ASize: 5 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0024-sc-202677ASize:5 mg

Selected

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

Quick Request Actions

CAS Number

623166-14-3

Chemical Information

N-(4-tert-butylbenzyl)-N'-(3-methoxy-4-(methylsulfonylamino)benzyl)thiourea

structure in first source

CAS Number	623166-14-3
PubChem CID	10203349
IUPAC Name	1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)-3-methoxyphenyl]methyl]thiourea
Molecular Formula	C21H29N3O3S2
Molecular Weight	435.6
XLogP	3.6
Topological Polar Surface Area	120
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Heavy Atom Count	29
Formal Charge	0
Complexity	620

SMILES

CC(C)(C)C1=CC=C(C=C1)CNC(=S)NCC2=CC(=C(C=C2)NS(=O)(=O)C)OC

InChI

InChI=1S/C21H29N3O3S2/c1-21(2,3)17-9-6-15(7-10-17)13-22-20(28)23-14-16-8-11-18(19(12-16)27-4)24-29(5,25)26/h6-12,24H,13-14H2,1-5H3,(H2,22,23,28)

InChIKey

QGFPXWPVMTWSAE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 623166-14-3

CID: 10203349

Formula: C21H29N3O3S2

MW: 435.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	435.6
XLogP3	3.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	435.16503414
Monoisotopic Mass	435.16503414
Topological Polar Surface Area	120 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	620
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