Geometry & MOs

Info

ID:	132635
PubChem CID:	51389481
Reduced:	ClSN4O4C14H15 (1)
Stoich.:	ABC4D4E14F15 (1)
Weight, g/mol:	258.151433
ΔH_f, kcal/mol:	-101.68
Dipole, Da:	6.69
IP(EA), eV:	-9.41(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methylpiperazin-1-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

Drug info:

PubChemData

Smile

CCN1C=C(C(=N1)C(=O)N[C@H]2[C@H]3N(C2=O)C(=C(CS3)C)C(=O)O)Cl

DOS

IR

Vibrations