Carnidazole

CAT: 0127-BUP10797-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10797-02Size:10 mg

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CAS Number

42116-76-7

Synonyms

ME 108, NSC293873, NSC 293873, ME-108, NSC-293873, ME108

Purity

=98%

Smiles

C(CNC(OC)=S)N1C(N(=O)=O)=CN=C1C

Chemical Information

Carnidazole

Carnidazole is a member of imidazoles and a C-nitro compound.

CAS Number	42116-76-7
PubChem CID	3032998
IUPAC Name	O-methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate
Molecular Formula	C8H12N4O3S
Molecular Weight	244.27
XLogP	1.1
Topological Polar Surface Area	117
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	16
Formal Charge	0
Complexity	270

SMILES

CC1=NC=C(N1CCNC(=S)OC)[N+](=O)[O-]

InChI

InChI=1S/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)4-3-9-8(16)15-2/h5H,3-4H2,1-2H3,(H,9,16)

InChIKey

OVEVHVURWWTPFC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 42116-76-7

CID: 3032998

Formula: C8H12N4O3S

MW: 244.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	244.27
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	244.06301143
Monoisotopic Mass	244.06301143
Topological Polar Surface Area	117 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	270
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
OR1030132-01	Carbimazole
BUP18412	Carbimazole