N-[3-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine

C13H18BrN3OS — CID 106856379

IUPACN-[3-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCCCc1nnc(-c2ccoc2Br)s1
InChIInChI=1S/C13H18BrN3OS/c1-13(2,3)15-7-4-5-10-16-17-12(19-10)9-6-8-18-11(9)14/h6,8,15H,4-5,7H2,1-3H3
InChIKeyZRZLHUVXUISRPA-UHFFFAOYSA-N
MW344.28 g/mol
LogP3.88
Rot. Bonds5

About N-[3-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine

N-[3-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine (PubChem CID 106856379) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is N-[3-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[3-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
PubChem CID106856379
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC NameN-[3-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCCCc1nnc(-c2ccoc2Br)s1
InChIInChI=1S/C13H18BrN3OS/c1-13(2,3)15-7-4-5-10-16-17-12(19-10)9-6-8-18-11(9)14/h6,8,15H,4-5,7H2,1-3H3
InChIKeyZRZLHUVXUISRPA-UHFFFAOYSA-N
XLogP3.88
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 53.88
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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Related Compounds

2-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 106856395
1-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 106856382
N-[[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 106856384
N-[3-[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 81252219
N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 82877115
3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 81116623
2-methyl-N-[3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine
CID 104633036
2-methyl-N-[2-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)ethyl]propan-2-amine
CID 102922985
2-methyl-N-[3-[5-(2-methylfuran-3-yl)-1,3-oxazol-2-yl]propyl]propan-2-amine
CID 65184735
N-[2-(3-bromofuran-2-yl)ethyl]-2-methylpropan-2-amine
CID 63941487
6-(5-bromothiophen-2-yl)-N-tert-butylhexan-1-amine
CID 65306697
2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol
CID 82830189

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine?
The IUPAC name of N-[3-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine (CID 106856379) is N-[3-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[3-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[3-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine is CC(C)(C)NCCCc1nnc(-c2ccoc2Br)s1.
What is the InChIKey of N-[3-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine?
The InChIKey is ZRZLHUVXUISRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c1-13(2,3)15-7-4-5-10-16-17-12(19-10)9-6-8-18-11(9)14/h6,8,15H,4-5,7H2,1-3H3.
What are the key properties of N-[3-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine?
N-[3-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine has a molecular weight of 344.28 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine is sourced from PubChem (CID 106856379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).