4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide

C15H25N5OS — CID 19291506

IUPAC4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESCn1cc(CN2CCN(C(=S)NCC3CCCO3)CC2)cn1
InChIInChI=1S/C15H25N5OS/c1-18-11-13(9-17-18)12-19-4-6-20(7-5-19)15(22)16-10-14-3-2-8-21-14/h9,11,14H,2-8,10,12H2,1H3,(H,16,22)
InChIKeyVEZVVUSVLPSDCA-UHFFFAOYSA-N
MW323.47 g/mol
LogP0.59
Rot. Bonds4

About 4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide

4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 19291506) has the molecular formula C15H25N5OS and a molecular weight of 323.47 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID19291506
Molecular FormulaC15H25N5OS
Molecular Weight323.47 g/mol
Exact Mass323.18
IUPAC Name4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESCn1cc(CN2CCN(C(=S)NCC3CCCO3)CC2)cn1
InChIInChI=1S/C15H25N5OS/c1-18-11-13(9-17-18)12-19-4-6-20(7-5-19)15(22)16-10-14-3-2-8-21-14/h9,11,14H,2-8,10,12H2,1H3,(H,16,22)
InChIKeyVEZVVUSVLPSDCA-UHFFFAOYSA-N
XLogP0.59
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 50.59
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

4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19574555
4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 17269940
N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide
CID 100570939
4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 133185630
N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 133185637
4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 9097502
N-[(1-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 42281898
2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 124865666
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
CID 7276428
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291556
N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291500
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291545

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (CID 19291506) is 4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is Cn1cc(CN2CCN(C(=S)NCC3CCCO3)CC2)cn1.
What is the InChIKey of 4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is VEZVVUSVLPSDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5OS/c1-18-11-13(9-17-18)12-19-4-6-20(7-5-19)15(22)16-10-14-3-2-8-21-14/h9,11,14H,2-8,10,12H2,1H3,(H,16,22).
What are the key properties of 4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 323.47 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19291506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).