1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide

C9H14BrN5O2S2 — CID 106466551

IUPAC1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCCC(C(N)=S)C1
InChIInChI=1S/C9H14BrN5O2S2/c1-14-9(7(10)12-13-14)19(16,17)15-4-2-3-6(5-15)8(11)18/h6H,2-5H2,1H3,(H2,11,18)
InChIKeyOYHMQTPKDOMGDO-UHFFFAOYSA-N
MW368.28 g/mol
LogP0.26
Rot. Bonds3

About 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide

1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide (PubChem CID 106466551) has the molecular formula C9H14BrN5O2S2 and a molecular weight of 368.28 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide
PubChem CID106466551
Molecular FormulaC9H14BrN5O2S2
Molecular Weight368.28 g/mol
Exact Mass366.98
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCCC(C(N)=S)C1
InChIInChI=1S/C9H14BrN5O2S2/c1-14-9(7(10)12-13-14)19(16,17)15-4-2-3-6(5-15)8(11)18/h6H,2-5H2,1H3,(H2,11,18)
InChIKeyOYHMQTPKDOMGDO-UHFFFAOYSA-N
XLogP0.26
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 106467205
methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate
CID 103354558
2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 106467149
(2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 106465832
4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 106468404
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 106468138
2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 106468408
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane
CID 106466729
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742367
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine
CID 103354637
3-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 106467109
4-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
CID 106467625

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide (CID 106466551) is 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide is Cn1nnc(Br)c1S(=O)(=O)N1CCCC(C(N)=S)C1.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide?
The InChIKey is OYHMQTPKDOMGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN5O2S2/c1-14-9(7(10)12-13-14)19(16,17)15-4-2-3-6(5-15)8(11)18/h6H,2-5H2,1H3,(H2,11,18).
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide?
1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide has a molecular weight of 368.28 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide is sourced from PubChem (CID 106466551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).