Geometry & MOs

Info

ID:	79655
PubChem CID:	49829863
Reduced:	ClSO2N5H18C19 (1)
Stoich.:	ABC2D5E18F19 (1)
Weight, g/mol:	405.162332
ΔH_f, kcal/mol:	35.43
Dipole, Da:	8.73
IP(EA), eV:	-8.72(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(1-benzylpyrazol-4-yl)prop-2-enoylamino]-3-(2,4-dimethylphenyl)thiourea

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)NC(=S)NNC(=O)C=CC2=C(N=C3N2C=CC=C3)Cl

DOS

IR

Vibrations