ISDA: 13MX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CUM

IUPAC Name: N-(2-methylphenyl)morpholine-4-carbothioamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: S=C(Nc1ccccc1)N1CCOCC1

InChI: InChI=1S/C11H14N2OS/c15-11(13-6-8-14-9-7-13)12-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,12,15)

InChI Key: PMYMYVBNBAVIRT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H16 N2 O S

Molecular weight: 236.333

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-(2-methylphenyl)morpholine-4-carbothioamide
OpenEye OEToolkits	3.1.0.0	~{N}-(2-methylphenyl)morpholine-4-carbothioamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	S=C(Nc1ccccc1C)N1CCOCC1
InChI	InChI	1.06	InChI=1S/C12H16N2OS/c1-10-4-2-3-5-11(10)13-12(16)14-6-8-15-9-7-14/h2-5H,6-9H2,1H3,(H,13,16)
InChIKey	InChI	1.06	GYUXEKCEGBXHAJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccccc1NC(=S)N2CCOCC2
SMILES	CACTVS	3.385	Cc1ccccc1NC(=S)N2CCOCC2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccccc1NC(=S)N2CCOCC2
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccccc1NC(=S)N2CCOCC2

Chemical Database Mapping