ISDA: 9TWS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JX6

IUPAC Name: (2~{S})-2-azanyl-~{N}-[azanyl-(3-fluorophenyl)-oxidanylidene-$l^{6}-sulfanylidene]-4-methyl-pentanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H18 F N3 O2 S

Molecular weight: 287.354

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-2-azanyl-~{N}-[azanyl-(3-fluorophenyl)-oxidanylidene-$l^{6}-sulfanylidene]-4-methyl-pentanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H18FN3O2S/c1-8(2)6-11(14)12(17)16-19(15,18)10-5-3-4-9(13)7-10/h3-5,7-8,11H,6,14H2,1-2H3,(H2,15,16,17,18)/t11-,19-/m0/s1
InChIKey	InChI	1.06	UIYQWUQZPSKJIH-WLRWDXFRSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C[C@H](N)C(=O)N=[S@](N)(=O)c1cccc(F)c1
SMILES	CACTVS	3.385	CC(C)C[CH](N)C(=O)N=[S](N)(=O)c1cccc(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)C[C@@H](C(=O)N=[S@](=O)(c1cccc(c1)F)N)N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CC(C(=O)N=S(=O)(c1cccc(c1)F)N)N