N-[[5-(6-bromonaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

C16H16BrN3S — CID 115354613

IUPACN-[[5-(6-bromonaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2ccc3cc(Br)ccc3c2)s1
InChIInChI=1S/C16H16BrN3S/c1-2-7-18-10-15-19-20-16(21-15)13-4-3-12-9-14(17)6-5-11(12)8-13/h3-6,8-9,18H,2,7,10H2,1H3
InChIKeyMSODGYBFOZUIAU-UHFFFAOYSA-N
MW362.30 g/mol
LogP4.62
Rot. Bonds5

About N-[[5-(6-bromonaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

N-[[5-(6-bromonaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 115354613) has the molecular formula C16H16BrN3S and a molecular weight of 362.30 g/mol. Its IUPAC name is N-[[5-(6-bromonaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(6-bromonaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID115354613
Molecular FormulaC16H16BrN3S
Molecular Weight362.30 g/mol
Exact Mass361.02
IUPAC NameN-[[5-(6-bromonaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2ccc3cc(Br)ccc3c2)s1
InChIInChI=1S/C16H16BrN3S/c1-2-7-18-10-15-19-20-16(21-15)13-4-3-12-9-14(17)6-5-11(12)8-13/h3-6,8-9,18H,2,7,10H2,1H3
InChIKeyMSODGYBFOZUIAU-UHFFFAOYSA-N
XLogP4.62
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 54.62
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-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole
CID 58037386
2-propyl-5-[6-(5-propyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 58037272
2-(6-bromonaphthalen-2-yl)-5-(3-chloropropyl)-1,3,4-thiadiazole
CID 115354603
2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 58037401
2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole
CID 58037405
N-[[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 106856384
N-[[5-(2-bromo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 114024103
N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 55129658
N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 107942017
2-butyl-5-[7-(5-butyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-decyl-5-[7-(5-decyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-hexyl-5-[7-(5-hexyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-nonyl-5-[7-(5-nonyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-octyl-5-[7-(5-octyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-pentyl-5-[7-(5-pentyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 161296818
N-[[2-(3-bromophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114365306
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998

Frequently Asked Questions

What is the IUPAC name of N-[[5-(6-bromonaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(6-bromonaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 115354613) is N-[[5-(6-bromonaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(6-bromonaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(6-bromonaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(-c2ccc3cc(Br)ccc3c2)s1.
What is the InChIKey of N-[[5-(6-bromonaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is MSODGYBFOZUIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3S/c1-2-7-18-10-15-19-20-16(21-15)13-4-3-12-9-14(17)6-5-11(12)8-13/h3-6,8-9,18H,2,7,10H2,1H3.
What are the key properties of N-[[5-(6-bromonaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(6-bromonaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 362.30 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(6-bromonaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 115354613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).