2-butyl-5-propyl-1H-pyrazole-3-thione

C10H18N2S — CID 62409281

IUPAC2-butyl-5-propyl-1H-pyrazole-3-thione
SMILESCCCCn1[nH]c(CCC)cc1=S
InChIInChI=1S/C10H18N2S/c1-3-5-7-12-10(13)8-9(11-12)6-4-2/h8,11H,3-7H2,1-2H3
InChIKeyRYPAXQWWDZPMMD-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.30
Rot. Bonds5

About 2-butyl-5-propyl-1H-pyrazole-3-thione

2-butyl-5-propyl-1H-pyrazole-3-thione (PubChem CID 62409281) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 2-butyl-5-propyl-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-butyl-5-propyl-1H-pyrazole-3-thione
PubChem CID62409281
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name2-butyl-5-propyl-1H-pyrazole-3-thione
SMILESCCCCn1[nH]c(CCC)cc1=S
InChIInChI=1S/C10H18N2S/c1-3-5-7-12-10(13)8-9(11-12)6-4-2/h8,11H,3-7H2,1-2H3
InChIKeyRYPAXQWWDZPMMD-UHFFFAOYSA-N
XLogP3.30
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-butyl-5-propyl-1H-pyrazole-3-thione?
The IUPAC name of 2-butyl-5-propyl-1H-pyrazole-3-thione (CID 62409281) is 2-butyl-5-propyl-1H-pyrazole-3-thione.
What is the SMILES notation for 2-butyl-5-propyl-1H-pyrazole-3-thione?
The canonical SMILES for 2-butyl-5-propyl-1H-pyrazole-3-thione is CCCCn1[nH]c(CCC)cc1=S.
What is the InChIKey of 2-butyl-5-propyl-1H-pyrazole-3-thione?
The InChIKey is RYPAXQWWDZPMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-3-5-7-12-10(13)8-9(11-12)6-4-2/h8,11H,3-7H2,1-2H3.
What are the key properties of 2-butyl-5-propyl-1H-pyrazole-3-thione?
2-butyl-5-propyl-1H-pyrazole-3-thione has a molecular weight of 198.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-propyl-1H-pyrazole-3-thione is sourced from PubChem (CID 62409281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).