QST4

CAT: 0127-BUP05075-05Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP05075-05Size:50 mg

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

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CAS Number

2991427-35-9

Purity

=98%

Smiles

O=S(=O)(NNC(=S)NC=1C=CC=C(Cl)C1)C2=CC=CC3=CC=CN=C32

Chemical Information

N-(3-Chlorophenyl)-2-(quinolin-8-ylsulfonyl)hydrazine-1-carbothioamide

CAS Number	2991427-35-9
PubChem CID	169450725
IUPAC Name	1-(3-chlorophenyl)-3-(quinolin-8-ylsulfonylamino)thiourea
Molecular Formula	C16H13ClN4O2S2
Molecular Weight	392.9
XLogP	2.3
Topological Polar Surface Area	124
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	569

SMILES

C1=CC2=C(C(=C1)S(=O)(=O)NNC(=S)NC3=CC(=CC=C3)Cl)N=CC=C2

InChI

InChI=1S/C16H13ClN4O2S2/c17-12-6-2-7-13(10-12)19-16(24)20-21-25(22,23)14-8-1-4-11-5-3-9-18-15(11)14/h1-10,21H,(H2,19,20,24)

InChIKey

UMUSCELIFFRVEU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2991427-35-9

CID: 169450725

Formula: C16H13ClN4O2S2

MW: 392.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	392.9
XLogP3	2.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	392.0168457
Monoisotopic Mass	392.0168457
Topological Polar Surface Area	124 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	569
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
M37088-01	QST4