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

C15H18F3N5OS — CID 22510559

IUPAC1-[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCN(C)c1nnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C15H18F3N5OS/c1-3-4-8-23(2)14-22-21-13(25-14)20-12(24)19-11-7-5-6-10(9-11)15(16,17)18/h5-7,9H,3-4,8H2,1-2H3,(H2,19,20,21,24)
InChIKeyNQBIWJOKAHMMCJ-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.44
Rot. Bonds6

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

1-[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 22510559) has the molecular formula C15H18F3N5OS and a molecular weight of 373.40 g/mol. Its IUPAC name is 1-[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID22510559
Molecular FormulaC15H18F3N5OS
Molecular Weight373.40 g/mol
Exact Mass373.12
IUPAC Name1-[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCN(C)c1nnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C15H18F3N5OS/c1-3-4-8-23(2)14-22-21-13(25-14)20-12(24)19-11-7-5-6-10(9-11)15(16,17)18/h5-7,9H,3-4,8H2,1-2H3,(H2,19,20,21,24)
InChIKeyNQBIWJOKAHMMCJ-UHFFFAOYSA-N
XLogP4.44
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 22510559) is 1-[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is CCCCN(C)c1nnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 1-[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NQBIWJOKAHMMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5OS/c1-3-4-8-23(2)14-22-21-13(25-14)20-12(24)19-11-7-5-6-10(9-11)15(16,17)18/h5-7,9H,3-4,8H2,1-2H3,(H2,19,20,21,24).
What are the key properties of 1-[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 373.40 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[butyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 22510559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).