ISDA: 10BT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C4R

IUPAC Name: N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(NC2=NCCCS2)cc1

InChI: InChI=1S/C10H12N2S/c1-2-5-9(6-3-1)12-10-11-7-4-8-13-10/h1-3,5-6H,4,7-8H2,(H,11,12)

InChI Key: ITMNZMYUHMBOMN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H16 N2 S

Molecular weight: 220.334

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
OpenEye OEToolkits	3.1.0.0	~{N}-(2,6-dimethylphenyl)-5,6-dihydro-4~{H}-1,3-thiazin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cccc(C)c1NC1=NCCCS1
InChI	InChI	1.06	InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)
InChIKey	InChI	1.06	BPICBUSOMSTKRF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc(C)c1NC2=NCCCS2
SMILES	CACTVS	3.385	Cc1cccc(C)c1NC2=NCCCS2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cccc(c1NC2=NCCCS2)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cccc(c1NC2=NCCCS2)C

Chemical Database Mapping