Geometry & MOs

Info

ID:	391015
PubChem CID:	135002235
Reduced:	N2O12C37H58 (1)
Stoich.:	A2B12C37D58 (1)
Weight, g/mol:	412.06088
ΔH_f, kcal/mol:	-575.78
Dipole, Da:	6.34
IP(EA), eV:	-9.38(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-1-benzyl-4-(3-bromophenyl)-3,4,5,6,7,8-hexahydroquinazoline-2-thione

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)OCC1[C@@H](C(C([C@@H](O1)N(C=O)[C@H](C2=CC=CO2)C(=O)NC(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C

DOS

IR

Vibrations