N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

C12H14FN3OS — CID 80619929

IUPACN-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Oc2cccc(F)c2)s1
InChIInChI=1S/C12H14FN3OS/c1-2-6-14-8-11-15-16-12(18-11)17-10-5-3-4-9(13)7-10/h3-5,7,14H,2,6,8H2,1H3
InChIKeyVXCJHKDEUQIGFR-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.97
Rot. Bonds6

About N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 80619929) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID80619929
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC NameN-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Oc2cccc(F)c2)s1
InChIInChI=1S/C12H14FN3OS/c1-2-6-14-8-11-15-16-12(18-11)17-10-5-3-4-9(13)7-10/h3-5,7,14H,2,6,8H2,1H3
InChIKeyVXCJHKDEUQIGFR-UHFFFAOYSA-N
XLogP2.97
TPSA47.04 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 ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 80619929) is N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(Oc2cccc(F)c2)s1.
What is the InChIKey of N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is VXCJHKDEUQIGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-2-6-14-8-11-15-16-12(18-11)17-10-5-3-4-9(13)7-10/h3-5,7,14H,2,6,8H2,1H3.
What are the key properties of N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 267.33 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80619929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).