1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide

C14H23BrN4S — CID 107161541

IUPAC1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide
SMILESCCc1nn(C)c(CN2CCC(C)(C(N)=S)CC2)c1Br
InChIInChI=1S/C14H23BrN4S/c1-4-10-12(15)11(18(3)17-10)9-19-7-5-14(2,6-8-19)13(16)20/h4-9H2,1-3H3,(H2,16,20)
InChIKeyIDEALQNXYZLVOK-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.63
Rot. Bonds4

About 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide

1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide (PubChem CID 107161541) has the molecular formula C14H23BrN4S and a molecular weight of 359.34 g/mol. Its IUPAC name is 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide
PubChem CID107161541
Molecular FormulaC14H23BrN4S
Molecular Weight359.34 g/mol
Exact Mass358.08
IUPAC Name1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide
SMILESCCc1nn(C)c(CN2CCC(C)(C(N)=S)CC2)c1Br
InChIInChI=1S/C14H23BrN4S/c1-4-10-12(15)11(18(3)17-10)9-19-7-5-14(2,6-8-19)13(16)20/h4-9H2,1-3H3,(H2,16,20)
InChIKeyIDEALQNXYZLVOK-UHFFFAOYSA-N
XLogP2.63
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107161822
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carboximidamide
CID 107162109
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidin-4-ol
CID 81115995
1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116601374
4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 82690876
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
N-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine
CID 104930942
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbonitrile
CID 107160828
1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one
CID 114500385
4-methyl-1-(2-methylsulfanylethyl)piperidine-4-carbothioamide
CID 107161548
1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116602224
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115304990

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide?
The IUPAC name of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide (CID 107161541) is 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide?
The canonical SMILES for 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide is CCc1nn(C)c(CN2CCC(C)(C(N)=S)CC2)c1Br.
What is the InChIKey of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide?
The InChIKey is IDEALQNXYZLVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4S/c1-4-10-12(15)11(18(3)17-10)9-19-7-5-14(2,6-8-19)13(16)20/h4-9H2,1-3H3,(H2,16,20).
What are the key properties of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide?
1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide has a molecular weight of 359.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 107161541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).