Isoquinoline-3-carbothioamide

CAT: 0127-OR1036960Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR1036960Size:1 g

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CAS Number

435273-38-4

MDL Number

MFCD19439692

Purity

98%

Smiles

C1=CC=C2C=NC(=CC2=C1)C(=S)N

Chemical Information

Isoquinoline-3-carbothioamide

CAS Number	435273-38-4
PubChem CID	22049708
IUPAC Name	isoquinoline-3-carbothioamide
Molecular Formula	C10H8N2S
Molecular Weight	188.25
XLogP	1.9
Topological Polar Surface Area	71
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	205

SMILES

C1=CC=C2C=NC(=CC2=C1)C(=S)N

InChI

InChI=1S/C10H8N2S/c11-10(13)9-5-7-3-1-2-4-8(7)6-12-9/h1-6H,(H2,11,13)

InChIKey

YBAUGXZHOUTHEM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 435273-38-4

CID: 22049708

Formula: C10H8N2S

MW: 188.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	188.25
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	188.04081944
Monoisotopic Mass	188.04081944
Topological Polar Surface Area	71 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	205
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
OR1049665-01	Quinoline-3-carbothioamide
OR28672-01	Pyridine-3-carbothioamide
OR1053267-01	3-Methyloxetane-3-carbothioamide
OR85017-01	3- (Chloromethyl) isoquinoline
OR75919-01	Isoquinoline-3-carboxamide
OR40275	Isoquinoline-3-carboxaldehyde
OR1071623-01	2-Methyltetrahydrofuran-3-carbothioamide
OR1026026-01	3-Methylpyridine-2-Carbothioamide
OR29793	6-Methoxypyridine-3-carbothioamide
OR1058747-01	2-Aminothiophene-3-carbothioamide

Catalog	Name
BMB26943-01	Oxolane-3-carbothioamide
VXB58735-01	Quinoline-3-carbothioamide
sc-272127	Pyridine-3-carbothioamide
PDC69906-01	Oxane-3-carbothioamide
452723-01	Isoquinoline-3-carbaldehyde
AR-I04122-01	3-Chloromethyl-Isoquinoline
SBA24205-01	2-Aminopyridine-3-carbothioamide
RQB83797-01	2-Methoxypyridine-3-carbothioamide
EEA31754-01	3-Hydroxybenzene-1-carbothioamide
KKC32267-01	1-Benzofuran-3-carbothioamide