ISDA: 9QS5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I9Y

IUPAC Name: 5-(thiophen-2-ylmethylamino)-3~{H}-1,3,4-thiadiazole-2-thione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: S=c1[nH]nc(NCc2cccs2)s1

InChI: InChI=1S/C7H7N3S3/c11-7-10-9-6(13-7)8-4-5-2-1-3-12-5/h1-3H,4H2,(H,8,9)(H,10,11)

InChI Key: MPSGCOIDZLKDBU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H7 N3 S3

Molecular weight: 229.346

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-(thiophen-2-ylmethylamino)-3~{H}-1,3,4-thiadiazole-2-thione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C7H7N3S3/c11-7-10-9-6(13-7)8-4-5-2-1-3-12-5/h1-3H,4H2,(H,8,9)(H,10,11)
InChIKey	InChI	1.06	MPSGCOIDZLKDBU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	S=C1NN=C(NCc2sccc2)S1
SMILES	CACTVS	3.385	S=C1NN=C(NCc2sccc2)S1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(sc1)CNC2=NNC(=S)S2
SMILES	OpenEye OEToolkits	2.0.7	c1cc(sc1)CNC2=NNC(=S)S2

Chemical Database Mapping