Cefazolin Impurity 44

CAT: 1596-AR-C06522-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C06522-02Size:25 Units

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CAS Number

20198-75-8

Molecular Formula

C4H8N2OS2

Molecular Weight

164.24

API Name

Cefazolin

Chemical Information

Methyl N2-acetyldithiocarbazate

CAS Number	20198-75-8
PubChem CID	3340091
IUPAC Name	methyl N-acetamidocarbamodithioate
Molecular Formula	C4H8N2OS2
Molecular Weight	164.3
XLogP	0.6
Topological Polar Surface Area	98.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	9
Formal Charge	0
Complexity	126

SMILES

CC(=O)NNC(=S)SC

InChI

InChI=1S/C4H8N2OS2/c1-3(7)5-6-4(8)9-2/h1-2H3,(H,5,7)(H,6,8)

InChIKey

KLIYBJRVRPVDPD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 20198-75-8

CID: 3340091

Formula: C4H8N2OS2

MW: 164.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	164.3
XLogP3	0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	164.00780523
Monoisotopic Mass	164.00780523
Topological Polar Surface Area	98.5 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	126
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