2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C13H14F3N5OS3 — CID 172645759

IUPAC2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)s1
InChIInChI=1S/C13H14F3N5OS3/c1-3-4-23-12-21-20-11(25-12)19-9(22)6-24-10-17-7(2)5-8(18-10)13(14,15)16/h5H,3-4,6H2,1-2H3,(H,19,20,22)
InChIKeyBTWRMOZTRNKCMA-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.89
Rot. Bonds7

About 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 172645759) has the molecular formula C13H14F3N5OS3 and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID172645759
Molecular FormulaC13H14F3N5OS3
Molecular Weight409.48 g/mol
Exact Mass409.03
IUPAC Name2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)s1
InChIInChI=1S/C13H14F3N5OS3/c1-3-4-23-12-21-20-11(25-12)19-9(22)6-24-10-17-7(2)5-8(18-10)13(14,15)16/h5H,3-4,6H2,1-2H3,(H,19,20,22)
InChIKeyBTWRMOZTRNKCMA-UHFFFAOYSA-N
XLogP3.89
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(5,7-Dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 24792315
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 648912
N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 663032
5-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)-N-methyl-1,3,4-thiadiazol-2-amine
CID 2952996
N-(5-methyl-4-oxo-4,5-dihydro-1,3-thiazol-2-yl)-2-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 2976289
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 2059454
Ethyl [5-({2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]butanoyl}amino)-1,3,4-thiadiazol-2-yl]acetate
CID 5134529
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2587139
2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3132109
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 3518449
2-[(4,6-Dimethylpyrimidin-2-YL)sulfanyl]-N-(1,3,4-thiadiazol-2-YL)acetamide
CID 3822989
2-[(5,7-Dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 1086629

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 172645759) is 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCCSc1nnc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)s1.
What is the InChIKey of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is BTWRMOZTRNKCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5OS3/c1-3-4-23-12-21-20-11(25-12)19-9(22)6-24-10-17-7(2)5-8(18-10)13(14,15)16/h5H,3-4,6H2,1-2H3,(H,19,20,22).
What are the key properties of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 409.48 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 172645759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).