2-butyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine

C14H16F3N5S — CID 14278793

IUPAC2-butyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine
SMILESCCCC/N=C(\N)Nc1nnc(-c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C14H16F3N5S/c1-2-3-8-19-12(18)20-13-22-21-11(23-13)9-6-4-5-7-10(9)14(15,16)17/h4-7H,2-3,8H2,1H3,(H3,18,19,20,22)
InChIKeyDWPVNDJMKOGRIQ-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.75
Rot. Bonds5

About 2-butyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine

2-butyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine (PubChem CID 14278793) has the molecular formula C14H16F3N5S and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-butyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-butyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine
PubChem CID14278793
Molecular FormulaC14H16F3N5S
Molecular Weight343.38 g/mol
Exact Mass343.11
IUPAC Name2-butyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine
SMILESCCCC/N=C(\N)Nc1nnc(-c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C14H16F3N5S/c1-2-3-8-19-12(18)20-13-22-21-11(23-13)9-6-4-5-7-10(9)14(15,16)17/h4-7H,2-3,8H2,1H3,(H3,18,19,20,22)
InChIKeyDWPVNDJMKOGRIQ-UHFFFAOYSA-N
XLogP3.75
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine?
The IUPAC name of 2-butyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine (CID 14278793) is 2-butyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine.
What is the SMILES notation for 2-butyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine?
The canonical SMILES for 2-butyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine is CCCC/N=C(\N)Nc1nnc(-c2ccccc2C(F)(F)F)s1.
What is the InChIKey of 2-butyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine?
The InChIKey is DWPVNDJMKOGRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5S/c1-2-3-8-19-12(18)20-13-22-21-11(23-13)9-6-4-5-7-10(9)14(15,16)17/h4-7H,2-3,8H2,1H3,(H3,18,19,20,22).
What are the key properties of 2-butyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine?
2-butyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine has a molecular weight of 343.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine is sourced from PubChem (CID 14278793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).