5-[(3-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine

C9H8BrN3S2 — CID 80613347

IUPAC5-[(3-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CSc2cccc(Br)c2)s1
InChIInChI=1S/C9H8BrN3S2/c10-6-2-1-3-7(4-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13)
InChIKeyTUWSPXKKIJFOPZ-UHFFFAOYSA-N
MW302.22 g/mol
LogP3.18
Rot. Bonds3

About 5-[(3-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine

5-[(3-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80613347) has the molecular formula C9H8BrN3S2 and a molecular weight of 302.22 g/mol. Its IUPAC name is 5-[(3-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine
PubChem CID80613347
Molecular FormulaC9H8BrN3S2
Molecular Weight302.22 g/mol
Exact Mass300.93
IUPAC Name5-[(3-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CSc2cccc(Br)c2)s1
InChIInChI=1S/C9H8BrN3S2/c10-6-2-1-3-7(4-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13)
InChIKeyTUWSPXKKIJFOPZ-UHFFFAOYSA-N
XLogP3.18
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine (CID 80613347) is 5-[(3-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(CSc2cccc(Br)c2)s1.
What is the InChIKey of 5-[(3-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is TUWSPXKKIJFOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3S2/c10-6-2-1-3-7(4-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13).
What are the key properties of 5-[(3-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine?
5-[(3-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 302.22 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80613347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).