2-(1-bromopropyl)-5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazole

C9H7Br3N2S2 — CID 107966909

IUPAC2-(1-bromopropyl)-5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazole
SMILESCCC(Br)c1nnc(-c2cc(Br)sc2Br)s1
InChIInChI=1S/C9H7Br3N2S2/c1-2-5(10)9-14-13-8(16-9)4-3-6(11)15-7(4)12/h3,5H,2H2,1H3
InChIKeyATOIWUFJAPGCIL-UHFFFAOYSA-N
MW447.02 g/mol
LogP5.64
Rot. Bonds3

About 2-(1-bromopropyl)-5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazole

2-(1-bromopropyl)-5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazole (PubChem CID 107966909) has the molecular formula C9H7Br3N2S2 and a molecular weight of 447.02 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazole
PubChem CID107966909
Molecular FormulaC9H7Br3N2S2
Molecular Weight447.02 g/mol
Exact Mass443.76
IUPAC Name2-(1-bromopropyl)-5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazole
SMILESCCC(Br)c1nnc(-c2cc(Br)sc2Br)s1
InChIInChI=1S/C9H7Br3N2S2/c1-2-5(10)9-14-13-8(16-9)4-3-6(11)15-7(4)12/h3,5H,2H2,1H3
InChIKeyATOIWUFJAPGCIL-UHFFFAOYSA-N
XLogP5.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.02
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazole (CID 107966909) is 2-(1-bromopropyl)-5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazole is CCC(Br)c1nnc(-c2cc(Br)sc2Br)s1.
What is the InChIKey of 2-(1-bromopropyl)-5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazole?
The InChIKey is ATOIWUFJAPGCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br3N2S2/c1-2-5(10)9-14-13-8(16-9)4-3-6(11)15-7(4)12/h3,5H,2H2,1H3.
What are the key properties of 2-(1-bromopropyl)-5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazole?
2-(1-bromopropyl)-5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazole has a molecular weight of 447.02 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 107966909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).