4,4,4-trifluoro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]butanamide

C10H14F3N3OS2 — CID 46983612

IUPAC4,4,4-trifluoro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]butanamide
SMILESCc1nnc(SCCCNC(=O)CCC(F)(F)F)s1
InChIInChI=1S/C10H14F3N3OS2/c1-7-15-16-9(19-7)18-6-2-5-14-8(17)3-4-10(11,12)13/h2-6H2,1H3,(H,14,17)
InChIKeyNYOATBPGSLFTAH-UHFFFAOYSA-N
MW313.37 g/mol
LogP2.79
Rot. Bonds7

About 4,4,4-trifluoro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]butanamide

4,4,4-trifluoro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]butanamide (PubChem CID 46983612) has the molecular formula C10H14F3N3OS2 and a molecular weight of 313.37 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]butanamide
PubChem CID46983612
Molecular FormulaC10H14F3N3OS2
Molecular Weight313.37 g/mol
Exact Mass313.05
IUPAC Name4,4,4-trifluoro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]butanamide
SMILESCc1nnc(SCCCNC(=O)CCC(F)(F)F)s1
InChIInChI=1S/C10H14F3N3OS2/c1-7-15-16-9(19-7)18-6-2-5-14-8(17)3-4-10(11,12)13/h2-6H2,1H3,(H,14,17)
InChIKeyNYOATBPGSLFTAH-UHFFFAOYSA-N
XLogP2.79
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]butanamide (CID 46983612) is 4,4,4-trifluoro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]butanamide is Cc1nnc(SCCCNC(=O)CCC(F)(F)F)s1.
What is the InChIKey of 4,4,4-trifluoro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]butanamide?
The InChIKey is NYOATBPGSLFTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3OS2/c1-7-15-16-9(19-7)18-6-2-5-14-8(17)3-4-10(11,12)13/h2-6H2,1H3,(H,14,17).
What are the key properties of 4,4,4-trifluoro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]butanamide?
4,4,4-trifluoro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]butanamide has a molecular weight of 313.37 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]butanamide is sourced from PubChem (CID 46983612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).