N-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide

C15H27N5S — CID 19291721

IUPACN-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCCC(C)NC(=S)N1CCN(Cc2cn(C)nc2C)CC1
InChIInChI=1S/C15H27N5S/c1-5-12(2)16-15(21)20-8-6-19(7-9-20)11-14-10-18(4)17-13(14)3/h10,12H,5-9,11H2,1-4H3,(H,16,21)
InChIKeyAIRRZOVPCABIJQ-UHFFFAOYSA-N
MW309.48 g/mol
LogP1.52
Rot. Bonds4

About N-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide

N-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (PubChem CID 19291721) has the molecular formula C15H27N5S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
PubChem CID19291721
Molecular FormulaC15H27N5S
Molecular Weight309.48 g/mol
Exact Mass309.20
IUPAC NameN-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCCC(C)NC(=S)N1CCN(Cc2cn(C)nc2C)CC1
InChIInChI=1S/C15H27N5S/c1-5-12(2)16-15(21)20-8-6-19(7-9-20)11-14-10-18(4)17-13(14)3/h10,12H,5-9,11H2,1-4H3,(H,16,21)
InChIKeyAIRRZOVPCABIJQ-UHFFFAOYSA-N
XLogP1.52
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291744
N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289719
4-(azetidin-1-ylmethyl)-1,3-dimethylpyrazole
CID 130652971
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291753
2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 83094609
1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine
CID 131703772
1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-ethylsulfonylpiperazine
CID 22208274
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291763
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291760
4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine
CID 126855039
2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489779
N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574348

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (CID 19291721) is N-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is CCC(C)NC(=S)N1CCN(Cc2cn(C)nc2C)CC1.
What is the InChIKey of N-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The InChIKey is AIRRZOVPCABIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5S/c1-5-12(2)16-15(21)20-8-6-19(7-9-20)11-14-10-18(4)17-13(14)3/h10,12H,5-9,11H2,1-4H3,(H,16,21).
What are the key properties of N-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
N-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide has a molecular weight of 309.48 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).