Geometry & MOs

Info

ID:	81621
PubChem CID:	49854932
Reduced:	OSN10C24H34 (1)
Stoich.:	ABC10D24E34 (1)
Weight, g/mol:	410.163729
ΔH_f, kcal/mol:	47.91
Dipole, Da:	5.55
IP(EA), eV:	-8.59(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-ethyl-3-[4-[[4-methyl-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]urea

Drug info:

PubChemData

Smile

CCNC(=O)NC1=CC=C(C=C1)SC2=NC(=NC(=N2)N3CCN(CC3)C)NC4=NNC(=C4)C(C)(C)C

DOS

IR

Vibrations