ISDA: 3DG8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: RJ6

IUPAC Name: N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide

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: C10 H15 N5 O2

Molecular weight: 237.258

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 5

Rotatable Bonds: 5

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide
OpenEye OEToolkits	1.5.0	3-carbamimidoyl-1-(3,5-dimethoxyphenyl)guanidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c1cc(cc(OC)c1)NC(=[N@H])NC(=[N@H])N)C
SMILES_CANONICAL	CACTVS	3.341	COc1cc(NC(=N)NC(N)=N)cc(OC)c1
SMILES	CACTVS	3.341	COc1cc(NC(=N)NC(N)=N)cc(OC)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	[H]/N=C(\N)/N/C(=N/[H])/Nc1cc(cc(c1)OC)OC
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C(N)NC(=N[H])Nc1cc(cc(c1)OC)OC
InChI	InChI	1.03	InChI=1S/C10H15N5O2/c1-16-7-3-6(4-8(5-7)17-2)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)
InChIKey	InChI	1.03	VQKIGKHIRBCYNE-UHFFFAOYSA-N

Chemical Database Mapping