Geometry & MOs

Info

ID:	378879
PubChem CID:	134224981
Reduced:	INSC8H18 (1)
Stoich.:	ABCD8E18 (1)
Weight, g/mol:	369.100794
ΔH_f, kcal/mol:	-5.01
Dipole, Da:	2.99
IP(EA), eV:	-8.28(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,1-dioxo-4-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-4-yl]amino]thiane-4-carbonitrile

Drug info:

PubChemData

Smile

CCC(CCN(C)I)CSC

DOS

IR

Vibrations