1-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide

C10H13Br2N5OS — CID 87557648

IUPAC1-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide
SMILESNC(=S)C1CCN(C(=O)Cn2nc(Br)nc2Br)CC1
InChIInChI=1S/C10H13Br2N5OS/c11-9-14-10(12)17(15-9)5-7(18)16-3-1-6(2-4-16)8(13)19/h6H,1-5H2,(H2,13,19)
InChIKeyJBCKNQPTGKBBQZ-UHFFFAOYSA-N
MW411.12 g/mol
LogP1.33
Rot. Bonds3

About 1-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide

1-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide (PubChem CID 87557648) has the molecular formula C10H13Br2N5OS and a molecular weight of 411.12 g/mol. Its IUPAC name is 1-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide.

Molecular Properties

Compound Name1-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide
PubChem CID87557648
Molecular FormulaC10H13Br2N5OS
Molecular Weight411.12 g/mol
Exact Mass408.92
IUPAC Name1-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide
SMILESNC(=S)C1CCN(C(=O)Cn2nc(Br)nc2Br)CC1
InChIInChI=1S/C10H13Br2N5OS/c11-9-14-10(12)17(15-9)5-7(18)16-3-1-6(2-4-16)8(13)19/h6H,1-5H2,(H2,13,19)
InChIKeyJBCKNQPTGKBBQZ-UHFFFAOYSA-N
XLogP1.33
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.12
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,5-dibromo-1H-1,2,4-triazol-1-yl)acetyl]piperidine
CID 9420589
1-[(3,5-dibromo-1H-1,2,4-triazol-1-yl)acetyl]-4-methylpiperidine
CID 9420671
1-[2-(3,5-Dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile
CID 68743105
4-[2-(3,5-Dibromo-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide
CID 87558878
1-[2-(3,5-Dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide
CID 87559984
2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 9420687
2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 9420691
2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 9420693
2-(3-Amino-5-bromo-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone
CID 103098671

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide?
The IUPAC name of 1-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide (CID 87557648) is 1-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide.
What is the SMILES notation for 1-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide?
The canonical SMILES for 1-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide is NC(=S)C1CCN(C(=O)Cn2nc(Br)nc2Br)CC1.
What is the InChIKey of 1-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide?
The InChIKey is JBCKNQPTGKBBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2N5OS/c11-9-14-10(12)17(15-9)5-7(18)16-3-1-6(2-4-16)8(13)19/h6H,1-5H2,(H2,13,19).
What are the key properties of 1-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide?
1-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide has a molecular weight of 411.12 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide is sourced from PubChem (CID 87557648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).