N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine

C14H18FN3S — CID 81478434

IUPACN-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNCCc1nnc(-c2cccc(C)c2F)s1
InChIInChI=1S/C14H18FN3S/c1-3-8-16-9-7-12-17-18-14(19-12)11-6-4-5-10(2)13(11)15/h4-6,16H,3,7-9H2,1-2H3
InChIKeyNOZXULLSOOVZDW-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.19
Rot. Bonds6

About N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine

N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine (PubChem CID 81478434) has the molecular formula C14H18FN3S and a molecular weight of 279.38 g/mol. Its IUPAC name is N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
PubChem CID81478434
Molecular FormulaC14H18FN3S
Molecular Weight279.38 g/mol
Exact Mass279.12
IUPAC NameN-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNCCc1nnc(-c2cccc(C)c2F)s1
InChIInChI=1S/C14H18FN3S/c1-3-8-16-9-7-12-17-18-14(19-12)11-6-4-5-10(2)13(11)15/h4-6,16H,3,7-9H2,1-2H3
InChIKeyNOZXULLSOOVZDW-UHFFFAOYSA-N
XLogP3.19
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine (CID 81478434) is N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine is CCCNCCc1nnc(-c2cccc(C)c2F)s1.
What is the InChIKey of N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The InChIKey is NOZXULLSOOVZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3S/c1-3-8-16-9-7-12-17-18-14(19-12)11-6-4-5-10(2)13(11)15/h4-6,16H,3,7-9H2,1-2H3.
What are the key properties of N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine has a molecular weight of 279.38 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine is sourced from PubChem (CID 81478434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).