Geometry & MOs

Info

ID:	144482
PubChem CID:	53375904
Reduced:	SN2O3C16H19 (2)
Stoich.:	AB2C3D16E19 (2)
Weight, g/mol:	652.238927
ΔH_f, kcal/mol:	-203.02
Dipole, Da:	5.93
IP(EA), eV:	-8.92(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[3-[5-[3-(5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]pentoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)OCCCCOC3=CC=CC(=C3)C4C(=C(NC(=S)N4)C)C(=O)OCC)C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)OCCCCOC3=CC=CC(=C3)C4C(=C(NC(=S)N4)C)C(=O)OCC)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):