VULM 1457 200mg

CAT: 0628-A16369-200Size: 200 mgDry Ice: NoHazardous: No

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CAT#:0628-A16369-200Size:200 mg

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CAS Number

228544-65-8

Chemical Information

N-[2,6-Bis(1-methylethyl)phenyl]-N'-[4-[(4-nitrophenyl)thio]phenyl]urea

CAS Number	228544-65-8
PubChem CID	9933427
IUPAC Name	1-[2,6-di(propan-2-yl)phenyl]-3-[4-(4-nitrophenyl)sulfanylphenyl]urea
Molecular Formula	C25H27N3O3S
Molecular Weight	449.6
XLogP	6.6
Topological Polar Surface Area	112
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	32
Formal Charge	0
Complexity	592

SMILES

CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NC2=CC=C(C=C2)SC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C25H27N3O3S/c1-16(2)22-6-5-7-23(17(3)4)24(22)27-25(29)26-18-8-12-20(13-9-18)32-21-14-10-19(11-15-21)28(30)31/h5-17H,1-4H3,(H2,26,27,29)

InChIKey

XFFITGBWVLQNCD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 228544-65-8

CID: 9933427

Formula: C25H27N3O3S

MW: 449.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	449.6
XLogP3	6.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	449.17731291
Monoisotopic Mass	449.17731291
Topological Polar Surface Area	112 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	592
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

Catalog	Name
574933	VULM-1457
M27737-01	VULM 1457
T70453-01	VULM 993
E11-8306B	BRCA1 (Ab-1457) Antibody
TPL0054-01	Compound 1457-92-7
MBS859924-01	PPAR-BP (Ab-1457) Antibody
MBS3040074-01	Hepatitis C virus (HCV) NS3 protein (AA1192-1457)
048789	Hepatitis C Virus (HCV) NS3, Recombinant, aa1192-1457
00527-20151	Welchrom Carb/NH2, 200mg/200mg/6mL, 30pcs/pk
00569-11151	Welchrom SAX/PSA, 200mg/200mg, 6mL, 30pcs/pk