N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C12H10F3N3OS2 — CID 4568449

IUPACN-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C12H10F3N3OS2/c1-7(19)16-10-17-18-11(21-10)20-6-8-2-4-9(5-3-8)12(13,14)15/h2-5H,6H2,1H3,(H,16,17,19)
InChIKeyHYDAXWCPDWZJIU-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.81
Rot. Bonds4

About N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 4568449) has the molecular formula C12H10F3N3OS2 and a molecular weight of 333.36 g/mol. Its IUPAC name is N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID4568449
Molecular FormulaC12H10F3N3OS2
Molecular Weight333.36 g/mol
Exact Mass333.02
IUPAC NameN-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C12H10F3N3OS2/c1-7(19)16-10-17-18-11(21-10)20-6-8-2-4-9(5-3-8)12(13,14)15/h2-5H,6H2,1H3,(H,16,17,19)
InChIKeyHYDAXWCPDWZJIU-UHFFFAOYSA-N
XLogP3.81
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 4568449) is N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is HYDAXWCPDWZJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS2/c1-7(19)16-10-17-18-11(21-10)20-6-8-2-4-9(5-3-8)12(13,14)15/h2-5H,6H2,1H3,(H,16,17,19).
What are the key properties of N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 333.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 4568449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).