ISDA: 7NMW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UJW

IUPAC Name: 5-(2-azanylethyl)-4-phenyl-thiophene-2-carboximidamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccsc2)cc1

InChI: InChI=1S/C10H8S/c1-2-4-9(5-3-1)10-6-7-11-8-10/h1-8H

InChI Key: ZDQZVKVIYAPRON-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H15 N3 S

Molecular weight: 245.343

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	5-(2-azanylethyl)-4-phenyl-thiophene-2-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C13H15N3S/c14-7-6-11-10(8-12(17-11)13(15)16)9-4-2-1-3-5-9/h1-5,8H,6-7,14H2,(H3,15,16)
InChIKey	InChI	1.03	KHPVBZDLURAJCV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCc1sc(cc1c2ccccc2)C(N)=N
SMILES	CACTVS	3.385	NCCc1sc(cc1c2ccccc2)C(N)=N
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[H]/N=C(\c1cc(c(s1)CCN)c2ccccc2)/N
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2cc(sc2CCN)C(=N)N

Chemical Database Mapping

Database	Reference ID
PubChem	162394485