3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine

C12H14FN3OS — CID 66217802

IUPAC3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine
SMILESNCCCSCc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C12H14FN3OS/c13-10-4-2-9(3-5-10)12-16-15-11(17-12)8-18-7-1-6-14/h2-5H,1,6-8,14H2
InChIKeyPVIGXCKIQWHHRV-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.46
Rot. Bonds6

About 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine

3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine (PubChem CID 66217802) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine
PubChem CID66217802
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine
SMILESNCCCSCc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C12H14FN3OS/c13-10-4-2-9(3-5-10)12-16-15-11(17-12)8-18-7-1-6-14/h2-5H,1,6-8,14H2
InChIKeyPVIGXCKIQWHHRV-UHFFFAOYSA-N
XLogP2.46
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 82044382
3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66103847
3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine
CID 66218819
4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine
CID 66234832
4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenol
CID 61032229
5-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridin-2-amine
CID 43301756
2-(2-chloroethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 39246914
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine
CID 39369238
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid
CID 43238084
[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate
CID 83082863
2-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 112778299
3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenol
CID 104590388

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine?
The IUPAC name of 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine (CID 66217802) is 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine is NCCCSCc1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine?
The InChIKey is PVIGXCKIQWHHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c13-10-4-2-9(3-5-10)12-16-15-11(17-12)8-18-7-1-6-14/h2-5H,1,6-8,14H2.
What are the key properties of 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine?
3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine has a molecular weight of 267.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine is sourced from PubChem (CID 66217802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).