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

C13H16BrN3S2 — CID 66160242

IUPAC3-[(3-bromophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(CSc2cccc(Br)c2)ns1
InChIInChI=1S/C13H16BrN3S2/c1-9(2)7-15-13-16-12(17-19-13)8-18-11-5-3-4-10(14)6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)
InChIKeyJVXWYKIMPZTEHU-UHFFFAOYSA-N
MW358.33 g/mol
LogP4.66
Rot. Bonds6

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

3-[(3-bromophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (PubChem CID 66160242) has the molecular formula C13H16BrN3S2 and a molecular weight of 358.33 g/mol. Its IUPAC name is 3-[(3-bromophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[(3-bromophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
PubChem CID66160242
Molecular FormulaC13H16BrN3S2
Molecular Weight358.33 g/mol
Exact Mass357.00
IUPAC Name3-[(3-bromophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(CSc2cccc(Br)c2)ns1
InChIInChI=1S/C13H16BrN3S2/c1-9(2)7-15-13-16-12(17-19-13)8-18-11-5-3-4-10(14)6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)
InChIKeyJVXWYKIMPZTEHU-UHFFFAOYSA-N
XLogP4.66
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 66144994
N-ethyl-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
CID 66087621
3-(phenylsulfanylmethyl)-N-propyl-1,2,4-thiadiazol-5-amine
CID 65268704
N-tert-butyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
CID 66071099
5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine
CID 66316000
(1S)-1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanol
CID 103431448
2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine
CID 80550465
2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine
CID 66314964
N-ethyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
CID 66066330
1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 66160617
[2-[(3-bromophenyl)sulfanylmethyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]methanamine
CID 114362240
2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine
CID 66304350

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[(3-bromophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (CID 66160242) is 3-[(3-bromophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[(3-bromophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[(3-bromophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is CC(C)CNc1nc(CSc2cccc(Br)c2)ns1.
What is the InChIKey of 3-[(3-bromophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is JVXWYKIMPZTEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S2/c1-9(2)7-15-13-16-12(17-19-13)8-18-11-5-3-4-10(14)6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[(3-bromophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
3-[(3-bromophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 358.33 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 66160242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).