N-ethyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine

C18H19N3S — CID 10086671

IUPACN-ethyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine
SMILESCC/N=c1\nc(-c2ccc(C)cc2)n(-c2ccc(C)cc2)s1
InChIInChI=1S/C18H19N3S/c1-4-19-18-20-17(15-9-5-13(2)6-10-15)21(22-18)16-11-7-14(3)8-12-16/h5-12H,4H2,1-3H3/b19-18+
InChIKeyVHMAWSDZUGOZGM-VHEBQXMUSA-N
MW309.44 g/mol
LogP4.14
Rot. Bonds3

About N-ethyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine

N-ethyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine (PubChem CID 10086671) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is N-ethyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine.

Molecular Properties

Compound NameN-ethyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine
PubChem CID10086671
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC NameN-ethyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine
SMILESCC/N=c1\nc(-c2ccc(C)cc2)n(-c2ccc(C)cc2)s1
InChIInChI=1S/C18H19N3S/c1-4-19-18-20-17(15-9-5-13(2)6-10-15)21(22-18)16-11-7-14(3)8-12-16/h5-12H,4H2,1-3H3/b19-18+
InChIKeyVHMAWSDZUGOZGM-VHEBQXMUSA-N
XLogP4.14
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine?
The IUPAC name of N-ethyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine (CID 10086671) is N-ethyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine.
What is the SMILES notation for N-ethyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine?
The canonical SMILES for N-ethyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine is CC/N=c1\nc(-c2ccc(C)cc2)n(-c2ccc(C)cc2)s1.
What is the InChIKey of N-ethyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine?
The InChIKey is VHMAWSDZUGOZGM-VHEBQXMUSA-N. The full InChI is InChI=1S/C18H19N3S/c1-4-19-18-20-17(15-9-5-13(2)6-10-15)21(22-18)16-11-7-14(3)8-12-16/h5-12H,4H2,1-3H3/b19-18+.
What are the key properties of N-ethyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine?
N-ethyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine has a molecular weight of 309.44 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine is sourced from PubChem (CID 10086671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).