ISDA: 4Y2Y

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 49Z

IUPAC Name: 2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCNCc2cccs2)cc1

InChI: InChI=1S/C13H15NS/c1-2-5-12(6-3-1)8-9-14-11-13-7-4-10-15-13/h1-7,10,14H,8-9,11H2

InChI Key: ITKLGDWBZFUNNV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H16 F N S

Molecular weight: 249.347

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
OpenEye OEToolkits	1.9.2	2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccccc1CCNCc2sc(cc2)C
InChI	InChI	1.03	InChI=1S/C14H16FNS/c1-11-6-7-13(17-11)10-16-9-8-12-4-2-3-5-14(12)15/h2-7,16H,8-10H2,1H3
InChIKey	InChI	1.03	NZNHJQFNTSWMCR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc(CNCCc2ccccc2F)cc1
SMILES	CACTVS	3.385	Cc1sc(CNCCc2ccccc2F)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(s1)CNCCc2ccccc2F
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(s1)CNCCc2ccccc2F

Chemical Database Mapping

Database	Reference ID
PubChem	1817785
ZINC	ZINC000019871774