2-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine

C13H17FN4S — CID 90791333

IUPAC2-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine
SMILESCC(N)C(C)(N)c1nc(Cc2ccccc2F)ns1
InChIInChI=1S/C13H17FN4S/c1-8(15)13(2,16)12-17-11(18-19-12)7-9-5-3-4-6-10(9)14/h3-6,8H,7,15-16H2,1-2H3
InChIKeyFPNZCKITAMHNKL-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.79
Rot. Bonds4

About 2-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine

2-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine (PubChem CID 90791333) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine
PubChem CID90791333
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC Name2-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine
SMILESCC(N)C(C)(N)c1nc(Cc2ccccc2F)ns1
InChIInChI=1S/C13H17FN4S/c1-8(15)13(2,16)12-17-11(18-19-12)7-9-5-3-4-6-10(9)14/h3-6,8H,7,15-16H2,1-2H3
InChIKeyFPNZCKITAMHNKL-UHFFFAOYSA-N
XLogP1.79
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine 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 2-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine?
The IUPAC name of 2-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine (CID 90791333) is 2-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine is CC(N)C(C)(N)c1nc(Cc2ccccc2F)ns1.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine?
The InChIKey is FPNZCKITAMHNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-8(15)13(2,16)12-17-11(18-19-12)7-9-5-3-4-6-10(9)14/h3-6,8H,7,15-16H2,1-2H3.
What are the key properties of 2-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine?
2-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine has a molecular weight of 280.37 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine is sourced from PubChem (CID 90791333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).