5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

C14H15BrFN3OS2 — CID 55860295

IUPAC5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(CSc2nnc(NCC3CCCO3)s2)cc1Br
InChIInChI=1S/C14H15BrFN3OS2/c15-11-6-9(3-4-12(11)16)8-21-14-19-18-13(22-14)17-7-10-2-1-5-20-10/h3-4,6,10H,1-2,5,7-8H2,(H,17,18)
InChIKeyJDVVEQNEQICRJC-UHFFFAOYSA-N
MW404.33 g/mol
LogP4.32
Rot. Bonds6

About 5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 55860295) has the molecular formula C14H15BrFN3OS2 and a molecular weight of 404.33 g/mol. Its IUPAC name is 5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
PubChem CID55860295
Molecular FormulaC14H15BrFN3OS2
Molecular Weight404.33 g/mol
Exact Mass402.98
IUPAC Name5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(CSc2nnc(NCC3CCCO3)s2)cc1Br
InChIInChI=1S/C14H15BrFN3OS2/c15-11-6-9(3-4-12(11)16)8-21-14-19-18-13(22-14)17-7-10-2-1-5-20-10/h3-4,6,10H,1-2,5,7-8H2,(H,17,18)
InChIKeyJDVVEQNEQICRJC-UHFFFAOYSA-N
XLogP4.32
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(6-chloro-3-pyridinyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 134012423
5-[(2-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46670484
5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 42945297
2-[4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 24622945
1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 55753317
5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 9450319
N-(5-chloro-2-fluorophenyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46639753
5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 41074445
N-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 40843550
5-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 51091077
5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 45100222
2-N-(4-fluorophenyl)-6-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 40988594

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (CID 55860295) is 5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is Fc1ccc(CSc2nnc(NCC3CCCO3)s2)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is JDVVEQNEQICRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3OS2/c15-11-6-9(3-4-12(11)16)8-21-14-19-18-13(22-14)17-7-10-2-1-5-20-10/h3-4,6,10H,1-2,5,7-8H2,(H,17,18).
What are the key properties of 5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 404.33 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 55860295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).