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

C13H15BrFN3S — CID 107954758

IUPACN-[1-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnc(-c2cccc(Br)c2F)s1
InChIInChI=1S/C13H15BrFN3S/c1-3-7-16-8(2)12-17-18-13(19-12)9-5-4-6-10(14)11(9)15/h4-6,8,16H,3,7H2,1-2H3
InChIKeyWGTZTEZWBWQWEQ-UHFFFAOYSA-N
MW344.25 g/mol
LogP4.17
Rot. Bonds5

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

N-[1-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine (PubChem CID 107954758) has the molecular formula C13H15BrFN3S and a molecular weight of 344.25 g/mol. Its IUPAC name is N-[1-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
PubChem CID107954758
Molecular FormulaC13H15BrFN3S
Molecular Weight344.25 g/mol
Exact Mass343.02
IUPAC NameN-[1-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnc(-c2cccc(Br)c2F)s1
InChIInChI=1S/C13H15BrFN3S/c1-3-7-16-8(2)12-17-18-13(19-12)9-5-4-6-10(14)11(9)15/h4-6,8,16H,3,7H2,1-2H3
InChIKeyWGTZTEZWBWQWEQ-UHFFFAOYSA-N
XLogP4.17
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 82818389
2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 114020288
N-[1-[5-(3-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 107952660
N-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81488183
N-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 114021897
N-[1-[4-(3-bromo-2-fluorophenyl)-2-chlorophenyl]ethyl]propan-1-amine
CID 106646413
N-[1-[5-(5-bromothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 107966972
N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 82879484
N-ethyl-1-(5-quinoxalin-5-yl-1,3,4-thiadiazol-2-yl)ethanamine
CID 104615841
2-(1-bromopropyl)-5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazole
CID 81478264
1-[5-(3-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 107952684
2-(3-bromo-2-fluorophenyl)-5-(2-chloroethyl)-1,3,4-thiadiazole
CID 107958085

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine (CID 107954758) is N-[1-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine is CCCNC(C)c1nnc(-c2cccc(Br)c2F)s1.
What is the InChIKey of N-[1-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The InChIKey is WGTZTEZWBWQWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3S/c1-3-7-16-8(2)12-17-18-13(19-12)9-5-4-6-10(14)11(9)15/h4-6,8,16H,3,7H2,1-2H3.
What are the key properties of N-[1-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
N-[1-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine has a molecular weight of 344.25 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine is sourced from PubChem (CID 107954758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).