Geometry & MOs

Info

ID:	65443
PubChem CID:	29214990
Reduced:	ON2C22H31 (1)
Stoich.:	AB2C22D31 (1)
Weight, g/mol:	418.150861
ΔH_f, kcal/mol:	-0.99
Dipole, Da:	4.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.975609
Charge, e:	0

Chem-info

IUPAC name:

3-butyl-1-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]-1-methylthiourea

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2CC[NH+](C[C@@H]2CCO)CC3=CC=CC(=C3)C

DOS

IR

Vibrations