Pyridine-3-carbothioamide

CAT: 0127-OR28672-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR28672-01Size:25 g

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CAS Number

4621-66-3

MDL Number

MFCD00006399

Purity

98%

Smiles

NC(=S)c1cccnc1

Chemical Information

Thionicotinamide

CAS Number	4621-66-3
PubChem CID	737155
IUPAC Name	pyridine-3-carbothioamide
Molecular Formula	C6H6N2S
Molecular Weight	138.19
XLogP	0.7
Topological Polar Surface Area	71
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	9
Formal Charge	0
Complexity	114

SMILES

C1=CC(=CN=C1)C(=S)N

InChI

InChI=1S/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

InChIKey

XQWBMZWDJAZPPX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4621-66-3

CID: 737155

Formula: C6H6N2S

MW: 138.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	138.19
XLogP3	0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	138.02516937
Monoisotopic Mass	138.02516937
Topological Polar Surface Area	71 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	114
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
BUP23380-01	3- (Dimethylamino) -5- (trifluoromethyl) pyridine-2-carbothioamide
BUP23478-01	3- (1-Pyrrolidinyl) -5- (trifluoromethyl) pyridine-2-carbothioamide
OR1036960	Isoquinoline-3-carbothioamide
OR1049665-01	Quinoline-3-carbothioamide
OR1053267-01	3-Methyloxetane-3-carbothioamide
OR80508-01	Pyrimidine-2-carbothioamide
OR1007242-01	Pyrimidine-5-carbothioamide
OR29190-01	Pyrazine-2-carbothioamide
OR29859	2-chloro-6- (2-pyridylthio) pyridine-4-carbothioamide
OR1063803-01	Pyrazolo[1,5-a]pyrimidine-3-carbothioamide

Catalog	Name
sc-272127	Pyridine-3-carbothioamide
287477-01	Pyridine-4-carbothioamide
YGC02708-01	6- (tert-Butylsulfanyl) pyridine-3-carbothioamide
sc-296149	Pyrazolo[1,5-a]pyridine-3-carbothioamide
RQB83369-01	6- (2-Methoxyethoxy) pyridine-3-carbothioamide
RDA98291-01	Imidazo[1,2-a]pyridine-3-carbothioamide
RQB88806-01	6- (Propan-2-yloxy) pyridine-3-carbothioamide
RQB51959-01	6- (Pyrrolidin-1-yl) pyridine-3-carbothioamide
GTR19251727-01	3- (Dimethylamino) -5- (trifluoromethyl) pyridine-2-carbothioamide
RQB86156-01	2- (3-Oxopiperazin-1-yl) pyridine-3-carbothioamide