4-butylimino-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one

C11H14F3N5OS — CID 70637968

IUPAC4-butylimino-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one
SMILESCCCC/N=C1\CN(C)C(=O)N1c1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H14F3N5OS/c1-3-4-5-15-7-6-18(2)10(20)19(7)9-17-16-8(21-9)11(12,13)14/h3-6H2,1-2H3/b15-7+
InChIKeyQYVGAKRPUMQXLW-VIZOYTHASA-N
MW321.33 g/mol
LogP2.63
Rot. Bonds4

About 4-butylimino-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one

4-butylimino-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one (PubChem CID 70637968) has the molecular formula C11H14F3N5OS and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-butylimino-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one.

Molecular Properties

Compound Name4-butylimino-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one
PubChem CID70637968
Molecular FormulaC11H14F3N5OS
Molecular Weight321.33 g/mol
Exact Mass321.09
IUPAC Name4-butylimino-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one
SMILESCCCC/N=C1\CN(C)C(=O)N1c1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H14F3N5OS/c1-3-4-5-15-7-6-18(2)10(20)19(7)9-17-16-8(21-9)11(12,13)14/h3-6H2,1-2H3/b15-7+
InChIKeyQYVGAKRPUMQXLW-VIZOYTHASA-N
XLogP2.63
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butylimino-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one?
The IUPAC name of 4-butylimino-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one (CID 70637968) is 4-butylimino-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one.
What is the SMILES notation for 4-butylimino-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one?
The canonical SMILES for 4-butylimino-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one is CCCC/N=C1\CN(C)C(=O)N1c1nnc(C(F)(F)F)s1.
What is the InChIKey of 4-butylimino-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one?
The InChIKey is QYVGAKRPUMQXLW-VIZOYTHASA-N. The full InChI is InChI=1S/C11H14F3N5OS/c1-3-4-5-15-7-6-18(2)10(20)19(7)9-17-16-8(21-9)11(12,13)14/h3-6H2,1-2H3/b15-7+.
What are the key properties of 4-butylimino-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one?
4-butylimino-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one has a molecular weight of 321.33 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylimino-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one is sourced from PubChem (CID 70637968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).