DFP00173

CAT: 0127-BUP15151-05Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP15151-05Size:100 mg

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

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CAS Number

672286-03-2

Purity

=98%

Smiles

[O-][N+](=O)c1cc(NC(=O)Nc2c(Cl)cccc2Cl)cs1

Chemical Information

1-(2,6-Dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea

CAS Number	672286-03-2
PubChem CID	2806296
IUPAC Name	1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea
Molecular Formula	C11H7Cl2N3O3S
Molecular Weight	332.2
XLogP	3.6
Topological Polar Surface Area	115
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	20
Formal Charge	0
Complexity	372

SMILES

C1=CC(=C(C(=C1)Cl)NC(=O)NC2=CSC(=C2)[N+](=O)[O-])Cl

InChI

InChI=1S/C11H7Cl2N3O3S/c12-7-2-1-3-8(13)10(7)15-11(17)14-6-4-9(16(18)19)20-5-6/h1-5H,(H2,14,15,17)

InChIKey

AATXXTHMITUAOJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 672286-03-2

CID: 2806296

Formula: C11H7Cl2N3O3S

MW: 332.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	332.2
XLogP3	3.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	330.9585177
Monoisotopic Mass	330.9585177
Topological Polar Surface Area	115 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	372
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
M26152-01	DFP00173