ISDA: 3WK6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: S0B

IUPAC Name: (5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCNC2=NCCS2)cc1

InChI: InChI=1S/C11H14N2S/c1-2-4-10(5-3-1)6-7-12-11-13-8-9-14-11/h1-5H,6-9H2,(H,12,13)

InChI Key: WMGJVTLPBGGVBQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H16 N2 S

Molecular weight: 220.334

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
OpenEye OEToolkits	1.7.6	(5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1=C(SC(C)C1)NCCc2ccccc2
InChI	InChI	1.03	InChI=1S/C12H16N2S/c1-10-9-14-12(15-10)13-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m1/s1
InChIKey	InChI	1.03	CGXLCYZPSOHWJJ-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN=C(NCCc2ccccc2)S1
SMILES	CACTVS	3.385	C[CH]1CN=C(NCCc2ccccc2)S1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H]1CN=C(S1)NCCc2ccccc2
SMILES	OpenEye OEToolkits	1.7.6	CC1CN=C(S1)NCCc2ccccc2

Chemical Database Mapping

Database	Reference ID
PubChem	934585
ZINC	ZINC000000527968