ISDA: 9M94

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EM8

IUPAC Name: 1,3-thiazol-5-ylmethanamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cscn1

InChI: InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H

InChI Key: FZWLAAWBMGSTSO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C4 H6 N2 S

Molecular weight: 114.169

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 7

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1,3-thiazol-5-ylmethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C4H6N2S/c5-1-4-2-6-3-7-4/h2-3H,1,5H2
InChIKey	InChI	1.06	XDNQVUAKCAPBIG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCc1scnc1
SMILES	CACTVS	3.385	NCc1scnc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(scn1)CN
SMILES	OpenEye OEToolkits	2.0.7	c1c(scn1)CN

Chemical Database Mapping

Database	Reference ID
PubChem	5304077
ZINC	ZINC000004771123
SureChEMBL	SCHEMBL231421