3,5-dimethyl-4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine

C14H17N3S — CID 91171413

IUPAC3,5-dimethyl-4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine
SMILESCC(C)=NN=c1sc(C)c(-c2ccccc2)n1C
InChIInChI=1S/C14H17N3S/c1-10(2)15-16-14-17(4)13(11(3)18-14)12-8-6-5-7-9-12/h5-9H,1-4H3
InChIKeyDLABPWTWKYYNLT-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.36
Rot. Bonds2

About 3,5-dimethyl-4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine

3,5-dimethyl-4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine (PubChem CID 91171413) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 3,5-dimethyl-4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3,5-dimethyl-4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine
PubChem CID91171413
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name3,5-dimethyl-4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine
SMILESCC(C)=NN=c1sc(C)c(-c2ccccc2)n1C
InChIInChI=1S/C14H17N3S/c1-10(2)15-16-14-17(4)13(11(3)18-14)12-8-6-5-7-9-12/h5-9H,1-4H3
InChIKeyDLABPWTWKYYNLT-UHFFFAOYSA-N
XLogP3.36
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of 3,5-dimethyl-4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine (CID 91171413) is 3,5-dimethyl-4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for 3,5-dimethyl-4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for 3,5-dimethyl-4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine is CC(C)=NN=c1sc(C)c(-c2ccccc2)n1C.
What is the InChIKey of 3,5-dimethyl-4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
The InChIKey is DLABPWTWKYYNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-10(2)15-16-14-17(4)13(11(3)18-14)12-8-6-5-7-9-12/h5-9H,1-4H3.
What are the key properties of 3,5-dimethyl-4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
3,5-dimethyl-4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine has a molecular weight of 259.38 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-phenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 91171413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).