3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine

C10H12BrN3OS2 — CID 66218819

IUPAC3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine
SMILESNCCCSCc1nnc(-c2ccc(Br)s2)o1
InChIInChI=1S/C10H12BrN3OS2/c11-8-3-2-7(17-8)10-14-13-9(15-10)6-16-5-1-4-12/h2-3H,1,4-6,12H2
InChIKeySUWZULAJKYJBSC-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.14
Rot. Bonds6

About 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine

3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine (PubChem CID 66218819) has the molecular formula C10H12BrN3OS2 and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine
PubChem CID66218819
Molecular FormulaC10H12BrN3OS2
Molecular Weight334.26 g/mol
Exact Mass332.96
IUPAC Name3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine
SMILESNCCCSCc1nnc(-c2ccc(Br)s2)o1
InChIInChI=1S/C10H12BrN3OS2/c11-8-3-2-7(17-8)10-14-13-9(15-10)6-16-5-1-4-12/h2-3H,1,4-6,12H2
InChIKeySUWZULAJKYJBSC-UHFFFAOYSA-N
XLogP3.14
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine?
The IUPAC name of 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine (CID 66218819) is 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine is NCCCSCc1nnc(-c2ccc(Br)s2)o1.
What is the InChIKey of 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine?
The InChIKey is SUWZULAJKYJBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3OS2/c11-8-3-2-7(17-8)10-14-13-9(15-10)6-16-5-1-4-12/h2-3H,1,4-6,12H2.
What are the key properties of 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine?
3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine has a molecular weight of 334.26 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine is sourced from PubChem (CID 66218819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).