4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide

C19H31N7S — CID 19291755

IUPAC4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide
SMILESCc1cc(C)n(CCCNC(=S)N2CCN(Cc3cn(C)nc3C)CC2)n1
InChIInChI=1S/C19H31N7S/c1-15-12-16(2)26(21-15)7-5-6-20-19(27)25-10-8-24(9-11-25)14-18-13-23(4)22-17(18)3/h12-13H,5-11,14H2,1-4H3,(H,20,27)
InChIKeyZLGVDAJHQLAFQT-UHFFFAOYSA-N
MW389.57 g/mol
LogP1.62
Rot. Bonds6

About 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide

4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide (PubChem CID 19291755) has the molecular formula C19H31N7S and a molecular weight of 389.57 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide
PubChem CID19291755
Molecular FormulaC19H31N7S
Molecular Weight389.57 g/mol
Exact Mass389.24
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide
SMILESCc1cc(C)n(CCCNC(=S)N2CCN(Cc3cn(C)nc3C)CC2)n1
InChIInChI=1S/C19H31N7S/c1-15-12-16(2)26(21-15)7-5-6-20-19(27)25-10-8-24(9-11-25)14-18-13-23(4)22-17(18)3/h12-13H,5-11,14H2,1-4H3,(H,20,27)
InChIKeyZLGVDAJHQLAFQT-UHFFFAOYSA-N
XLogP1.62
TPSA54.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide (CID 19291755) is 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide is Cc1cc(C)n(CCCNC(=S)N2CCN(Cc3cn(C)nc3C)CC2)n1.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide?
The InChIKey is ZLGVDAJHQLAFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7S/c1-15-12-16(2)26(21-15)7-5-6-20-19(27)25-10-8-24(9-11-25)14-18-13-23(4)22-17(18)3/h12-13H,5-11,14H2,1-4H3,(H,20,27).
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide?
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide has a molecular weight of 389.57 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).