4-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]thiadiazole-5-carboxamide

C12H9F3N4OS — CID 4043891

IUPAC4-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]thiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NN=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N4OS/c1-7-10(21-19-17-7)11(20)18-16-6-8-3-2-4-9(5-8)12(13,14)15/h2-6H,1H3,(H,18,20)
InChIKeySXSHDFFJJUKAHR-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.63
Rot. Bonds3

About 4-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]thiadiazole-5-carboxamide

4-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]thiadiazole-5-carboxamide (PubChem CID 4043891) has the molecular formula C12H9F3N4OS and a molecular weight of 314.29 g/mol. Its IUPAC name is 4-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]thiadiazole-5-carboxamide
PubChem CID4043891
Molecular FormulaC12H9F3N4OS
Molecular Weight314.29 g/mol
Exact Mass314.04
IUPAC Name4-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]thiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NN=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N4OS/c1-7-10(21-19-17-7)11(20)18-16-6-8-3-2-4-9(5-8)12(13,14)15/h2-6H,1H3,(H,18,20)
InChIKeySXSHDFFJJUKAHR-UHFFFAOYSA-N
XLogP2.63
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]thiadiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]thiadiazole-5-carboxamide (CID 4043891) is 4-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]thiadiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]thiadiazole-5-carboxamide is Cc1nnsc1C(=O)NN=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]thiadiazole-5-carboxamide?
The InChIKey is SXSHDFFJJUKAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4OS/c1-7-10(21-19-17-7)11(20)18-16-6-8-3-2-4-9(5-8)12(13,14)15/h2-6H,1H3,(H,18,20).
What are the key properties of 4-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]thiadiazole-5-carboxamide?
4-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]thiadiazole-5-carboxamide has a molecular weight of 314.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]thiadiazole-5-carboxamide is sourced from PubChem (CID 4043891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).