2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol

C16H14FN3OS2 — CID 3550353

IUPAC2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
SMILESOc1ccccc1CNc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C16H14FN3OS2/c17-13-7-5-11(6-8-13)10-22-16-20-19-15(23-16)18-9-12-3-1-2-4-14(12)21/h1-8,21H,9-10H2,(H,18,19)
InChIKeyRFASZKWWQUIDBR-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.29
Rot. Bonds6

About 2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol

2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol (PubChem CID 3550353) has the molecular formula C16H14FN3OS2 and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
PubChem CID3550353
Molecular FormulaC16H14FN3OS2
Molecular Weight347.44 g/mol
Exact Mass347.06
IUPAC Name2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
SMILESOc1ccccc1CNc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C16H14FN3OS2/c17-13-7-5-11(6-8-13)10-22-16-20-19-15(23-16)18-9-12-3-1-2-4-14(12)21/h1-8,21H,9-10H2,(H,18,19)
InChIKeyRFASZKWWQUIDBR-UHFFFAOYSA-N
XLogP4.29
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol with MolForge

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

Launch Full Analysis

Related Compounds

5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 41457859
N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826482
N-(2-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 41449664
N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2113200
N-[(2-fluorophenyl)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 110826394
2-(4-fluorophenyl)-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 23931767
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 3321824
2-(2-fluorophenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4812592
N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
CID 72735470
2-(2-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 3323136
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 43071680
2-[[(5-bromo-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
CID 103911742

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol?
The IUPAC name of 2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol (CID 3550353) is 2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol?
The canonical SMILES for 2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol is Oc1ccccc1CNc1nnc(SCc2ccc(F)cc2)s1.
What is the InChIKey of 2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol?
The InChIKey is RFASZKWWQUIDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS2/c17-13-7-5-11(6-8-13)10-22-16-20-19-15(23-16)18-9-12-3-1-2-4-14(12)21/h1-8,21H,9-10H2,(H,18,19).
What are the key properties of 2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol?
2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol has a molecular weight of 347.44 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]methyl]phenol is sourced from PubChem (CID 3550353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).