MS21570

CAT: 0127-BUP06190-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP06190-01Size:5 mg

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

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CAS Number

65373-29-7

Purity

=95%

Smiles

CNc1nnc(SCc2ccccc2)s1

Chemical Information

5-(benzylthio)-N-methyl-1,3,4-thiadiazol-2-amine

CAS Number	65373-29-7
PubChem CID	805117
IUPAC Name	5-benzylsulfanyl-N-methyl-1,3,4-thiadiazol-2-amine
Molecular Formula	C10H11N3S2
Molecular Weight	237.3
XLogP	3
Topological Polar Surface Area	91.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	15
Formal Charge	0
Complexity	186

SMILES

CNC1=NN=C(S1)SCC2=CC=CC=C2

InChI

InChI=1S/C10H11N3S2/c1-11-9-12-13-10(15-9)14-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)

InChIKey

KFLNRVSOQJTXDG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 65373-29-7

CID: 805117

Formula: C10H11N3S2

MW: 237.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	237.3
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	237.03943971
Monoisotopic Mass	237.03943971
Topological Polar Surface Area	91.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	186
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