N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide

C9H6F9N3OS2 — CID 71672657

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide
SMILESCCSc1nnc(NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C9H6F9N3OS2/c1-2-23-5-21-20-4(24-5)19-3(22)6(7(10,11)12,8(13,14)15)9(16,17)18/h2H2,1H3,(H,19,20,22)
InChIKeyFOXQPZKKNAFJKW-UHFFFAOYSA-N
MW407.28 g/mol
LogP4.26
Rot. Bonds4

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide (PubChem CID 71672657) has the molecular formula C9H6F9N3OS2 and a molecular weight of 407.28 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide
PubChem CID71672657
Molecular FormulaC9H6F9N3OS2
Molecular Weight407.28 g/mol
Exact Mass406.98
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide
SMILESCCSc1nnc(NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C9H6F9N3OS2/c1-2-23-5-21-20-4(24-5)19-3(22)6(7(10,11)12,8(13,14)15)9(16,17)18/h2H2,1H3,(H,19,20,22)
InChIKeyFOXQPZKKNAFJKW-UHFFFAOYSA-N
XLogP4.26
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 54.26
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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Related Compounds

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CID 5097188
3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea
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CID 38899434
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CID 119674558
trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 2111712
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
2-acetamido-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
CID 17423121
(2R)-2-acetamido-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
CID 40880830
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 741744
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide (CID 71672657) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide is CCSc1nnc(NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide?
The InChIKey is FOXQPZKKNAFJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F9N3OS2/c1-2-23-5-21-20-4(24-5)19-3(22)6(7(10,11)12,8(13,14)15)9(16,17)18/h2H2,1H3,(H,19,20,22).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide has a molecular weight of 407.28 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide is sourced from PubChem (CID 71672657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).