ISDA: 4FUH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 1U2

IUPAC Name: 6-[(phenylcarbamoyl)amino]naphthalene-2-carboximidamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)Nc1ccc2ccccc2c1

InChI: InChI=1S/C17H14N2O/c20-17(18-15-8-2-1-3-9-15)19-16-11-10-13-6-4-5-7-14(13)12-16/h1-12H,(H2,18,19,20)

InChI Key: MLWGGCOCOBXOFA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H16 N4 O

Molecular weight: 304.346

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 4

Rotatable Bonds: 3

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	6-[(phenylcarbamoyl)amino]naphthalene-2-carboximidamide
OpenEye OEToolkits	1.7.6	1-(6-carbamimidoylnaphthalen-2-yl)-3-phenyl-urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccccc1)Nc3cc2ccc(C(=[N@H])N)cc2cc3
InChI	InChI	1.03	InChI=1S/C18H16N4O/c19-17(20)14-7-6-13-11-16(9-8-12(13)10-14)22-18(23)21-15-4-2-1-3-5-15/h1-11H,(H3,19,20)(H2,21,22,23)
InChIKey	InChI	1.03	JSKAQIFORULOPI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	NC(=N)c1ccc2cc(NC(=O)Nc3ccccc3)ccc2c1
SMILES	CACTVS	3.370	NC(=N)c1ccc2cc(NC(=O)Nc3ccccc3)ccc2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C(/c1ccc2cc(ccc2c1)NC(=O)Nc3ccccc3)\N
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)NC(=O)Nc2ccc3cc(ccc3c2)C(=N)N

Chemical Database Mapping

Database	Reference ID
PubChem	21706843
ZINC	ZINC000043023346