3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine

C13H15BrClN3S — CID 81306922

IUPAC3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1nnc(-c2ccc(Br)c(Cl)c2)s1
InChIInChI=1S/C13H15BrClN3S/c1-2-16-7-3-4-12-17-18-13(19-12)9-5-6-10(14)11(15)8-9/h5-6,8,16H,2-4,7H2,1H3
InChIKeyRIFWVCQDQMWFQF-UHFFFAOYSA-N
MW360.71 g/mol
LogP4.16
Rot. Bonds6

About 3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine

3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine (PubChem CID 81306922) has the molecular formula C13H15BrClN3S and a molecular weight of 360.71 g/mol. Its IUPAC name is 3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
PubChem CID81306922
Molecular FormulaC13H15BrClN3S
Molecular Weight360.71 g/mol
Exact Mass358.99
IUPAC Name3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1nnc(-c2ccc(Br)c(Cl)c2)s1
InChIInChI=1S/C13H15BrClN3S/c1-2-16-7-3-4-12-17-18-13(19-12)9-5-6-10(14)11(15)8-9/h5-6,8,16H,2-4,7H2,1H3
InChIKeyRIFWVCQDQMWFQF-UHFFFAOYSA-N
XLogP4.16
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.71
LogP ≤ 54.16
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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Related Compounds

2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 114025394
2-[5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 103213370
N-[[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 81307865
3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 81116623
N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 82877116
N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 82877115
2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole
CID 58390890
3-[5-(5-bromothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 107966932
2-propyl-5-[6-(5-propyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 58037272
4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol
CID 106503504
2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 81488182
2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 58037401

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
The IUPAC name of 3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine (CID 81306922) is 3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine is CCNCCCc1nnc(-c2ccc(Br)c(Cl)c2)s1.
What is the InChIKey of 3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
The InChIKey is RIFWVCQDQMWFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3S/c1-2-16-7-3-4-12-17-18-13(19-12)9-5-6-10(14)11(15)8-9/h5-6,8,16H,2-4,7H2,1H3.
What are the key properties of 3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine has a molecular weight of 360.71 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 81306922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).