ISDA: 9M9C

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1END

IUPAC Name: 5-fluoranyl-4-sulfanylidene-1~{H}-pyrimidin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]ccc(=S)[nH]1

InChI: InChI=1S/C4H4N2OS/c7-4-5-2-1-3(8)6-4/h1-2H,(H2,5,6,7,8)

InChI Key: OVONXEQGWXGFJD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C4 H3 F N2 O S

Molecular weight: 146.143

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 0

Heavy Atoms: 9

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-fluoranyl-4-sulfanylidene-1~{H}-pyrimidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C4H3FN2OS/c5-2-1-6-4(8)7-3(2)9/h1H,(H2,6,7,8,9)
InChIKey	InChI	1.06	SOEINGHMICSQAA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC1=CNC(=O)NC1=S
SMILES	CACTVS	3.385	FC1=CNC(=O)NC1=S
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1=C(C(=S)NC(=O)N1)F
SMILES	OpenEye OEToolkits	2.0.7	C1=C(C(=S)NC(=O)N1)F

Chemical Database Mapping