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

C19H27N5S — CID 2171757

IUPAC4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESCc1nn(C)cc1CN1CCN(C(=S)NCCc2ccccc2)CC1
InChIInChI=1S/C19H27N5S/c1-16-18(14-22(2)21-16)15-23-10-12-24(13-11-23)19(25)20-9-8-17-6-4-3-5-7-17/h3-7,14H,8-13,15H2,1-2H3,(H,20,25)
InChIKeyUBJBEHXUZNPDEW-UHFFFAOYSA-N
MW357.53 g/mol
LogP1.96
Rot. Bonds5

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

4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide (PubChem CID 2171757) has the molecular formula C19H27N5S and a molecular weight of 357.53 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
PubChem CID2171757
Molecular FormulaC19H27N5S
Molecular Weight357.53 g/mol
Exact Mass357.20
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESCc1nn(C)cc1CN1CCN(C(=S)NCCc2ccccc2)CC1
InChIInChI=1S/C19H27N5S/c1-16-18(14-22(2)21-16)15-23-10-12-24(13-11-23)19(25)20-9-8-17-6-4-3-5-7-17/h3-7,14H,8-13,15H2,1-2H3,(H,20,25)
InChIKeyUBJBEHXUZNPDEW-UHFFFAOYSA-N
XLogP1.96
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.53
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide (CID 2171757) is 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide is Cc1nn(C)cc1CN1CCN(C(=S)NCCc2ccccc2)CC1.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is UBJBEHXUZNPDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5S/c1-16-18(14-22(2)21-16)15-23-10-12-24(13-11-23)19(25)20-9-8-17-6-4-3-5-7-17/h3-7,14H,8-13,15H2,1-2H3,(H,20,25).
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 357.53 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2171757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).