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

C14H14F3N5OS — CID 22510501

IUPAC1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1nnc(N2CCCC2)s1
InChIInChI=1S/C14H14F3N5OS/c15-14(16,17)9-4-3-5-10(8-9)18-11(23)19-12-20-21-13(24-12)22-6-1-2-7-22/h3-5,8H,1-2,6-7H2,(H2,18,19,20,23)
InChIKeyZIFFABBFAJOZCF-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.80
Rot. Bonds3

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

1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 22510501) has the molecular formula C14H14F3N5OS and a molecular weight of 357.36 g/mol. Its IUPAC name is 1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID22510501
Molecular FormulaC14H14F3N5OS
Molecular Weight357.36 g/mol
Exact Mass357.09
IUPAC Name1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1nnc(N2CCCC2)s1
InChIInChI=1S/C14H14F3N5OS/c15-14(16,17)9-4-3-5-10(8-9)18-11(23)19-12-20-21-13(24-12)22-6-1-2-7-22/h3-5,8H,1-2,6-7H2,(H2,18,19,20,23)
InChIKeyZIFFABBFAJOZCF-UHFFFAOYSA-N
XLogP3.80
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 22510501) is 1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1nnc(N2CCCC2)s1.
What is the InChIKey of 1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZIFFABBFAJOZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5OS/c15-14(16,17)9-4-3-5-10(8-9)18-11(23)19-12-20-21-13(24-12)22-6-1-2-7-22/h3-5,8H,1-2,6-7H2,(H2,18,19,20,23).
What are the key properties of 1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 357.36 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 22510501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).