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

C12H12BrN3S2 — CID 66144310

IUPAC3-[(2-bromophenyl)sulfanylmethyl]-N-cyclopropyl-1,2,4-thiadiazol-5-amine
SMILESBrc1ccccc1SCc1nsc(NC2CC2)n1
InChIInChI=1S/C12H12BrN3S2/c13-9-3-1-2-4-10(9)17-7-11-15-12(18-16-11)14-8-5-6-8/h1-4,8H,5-7H2,(H,14,15,16)
InChIKeyIFQWDVGUWOMGGC-UHFFFAOYSA-N
MW342.29 g/mol
LogP4.17
Rot. Bonds5

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

3-[(2-bromophenyl)sulfanylmethyl]-N-cyclopropyl-1,2,4-thiadiazol-5-amine (PubChem CID 66144310) has the molecular formula C12H12BrN3S2 and a molecular weight of 342.29 g/mol. Its IUPAC name is 3-[(2-bromophenyl)sulfanylmethyl]-N-cyclopropyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[(2-bromophenyl)sulfanylmethyl]-N-cyclopropyl-1,2,4-thiadiazol-5-amine
PubChem CID66144310
Molecular FormulaC12H12BrN3S2
Molecular Weight342.29 g/mol
Exact Mass340.97
IUPAC Name3-[(2-bromophenyl)sulfanylmethyl]-N-cyclopropyl-1,2,4-thiadiazol-5-amine
SMILESBrc1ccccc1SCc1nsc(NC2CC2)n1
InChIInChI=1S/C12H12BrN3S2/c13-9-3-1-2-4-10(9)17-7-11-15-12(18-16-11)14-8-5-6-8/h1-4,8H,5-7H2,(H,14,15,16)
InChIKeyIFQWDVGUWOMGGC-UHFFFAOYSA-N
XLogP4.17
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)sulfanylmethyl]-N-cyclopropyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[(2-bromophenyl)sulfanylmethyl]-N-cyclopropyl-1,2,4-thiadiazol-5-amine (CID 66144310) is 3-[(2-bromophenyl)sulfanylmethyl]-N-cyclopropyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[(2-bromophenyl)sulfanylmethyl]-N-cyclopropyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[(2-bromophenyl)sulfanylmethyl]-N-cyclopropyl-1,2,4-thiadiazol-5-amine is Brc1ccccc1SCc1nsc(NC2CC2)n1.
What is the InChIKey of 3-[(2-bromophenyl)sulfanylmethyl]-N-cyclopropyl-1,2,4-thiadiazol-5-amine?
The InChIKey is IFQWDVGUWOMGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S2/c13-9-3-1-2-4-10(9)17-7-11-15-12(18-16-11)14-8-5-6-8/h1-4,8H,5-7H2,(H,14,15,16).
What are the key properties of 3-[(2-bromophenyl)sulfanylmethyl]-N-cyclopropyl-1,2,4-thiadiazol-5-amine?
3-[(2-bromophenyl)sulfanylmethyl]-N-cyclopropyl-1,2,4-thiadiazol-5-amine has a molecular weight of 342.29 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)sulfanylmethyl]-N-cyclopropyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 66144310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).