5-(oxan-4-yl)-2-propyl-1H-pyrazole-3-thione

C11H18N2OS — CID 165489265

IUPAC5-(oxan-4-yl)-2-propyl-1H-pyrazole-3-thione
SMILESCCCn1[nH]c(C2CCOCC2)cc1=S
InChIInChI=1S/C11H18N2OS/c1-2-5-13-11(15)8-10(12-13)9-3-6-14-7-4-9/h8-9,12H,2-7H2,1H3
InChIKeyDCTOFIFJQDUEEQ-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.85
Rot. Bonds3

About 5-(oxan-4-yl)-2-propyl-1H-pyrazole-3-thione

5-(oxan-4-yl)-2-propyl-1H-pyrazole-3-thione (PubChem CID 165489265) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 5-(oxan-4-yl)-2-propyl-1H-pyrazole-3-thione.

Molecular Properties

Compound Name5-(oxan-4-yl)-2-propyl-1H-pyrazole-3-thione
PubChem CID165489265
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name5-(oxan-4-yl)-2-propyl-1H-pyrazole-3-thione
SMILESCCCn1[nH]c(C2CCOCC2)cc1=S
InChIInChI=1S/C11H18N2OS/c1-2-5-13-11(15)8-10(12-13)9-3-6-14-7-4-9/h8-9,12H,2-7H2,1H3
InChIKeyDCTOFIFJQDUEEQ-UHFFFAOYSA-N
XLogP2.85
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(oxan-4-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
CID 43645352
2-(oxolan-3-yl)-5-propyl-1H-pyrazole-3-thione
CID 130570235
2-butyl-5-propyl-1H-pyrazole-3-thione
CID 62409281
2-ethyl-5-(oxan-4-ylmethyl)-1-propylpyrrole
CID 143834141
ethane;4-(4-ethylphenyl)oxane
CID 145044637
4-(2-fluoro-4-propylphenyl)oxane
CID 153081672
5-cyclopropyl-2-(4-fluorophenyl)-1H-pyrazole-3-thione
CID 63353960
2-(chloromethyl)-5-(oxan-4-yl)-1H-imidazole
CID 116878137
2-(oxan-4-yl)-7-oxo-4-propylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 82271501
N-methyl-1-[5-(oxan-4-yl)-1H-pyrazol-3-yl]ethanamine
CID 105463302
5-cyclopropyl-2-(oxolan-2-ylmethyl)-1H-pyrazol-3-one
CID 121214210
N-ethyl-5,6-dimethyl-2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 92592728

Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-yl)-2-propyl-1H-pyrazole-3-thione?
The IUPAC name of 5-(oxan-4-yl)-2-propyl-1H-pyrazole-3-thione (CID 165489265) is 5-(oxan-4-yl)-2-propyl-1H-pyrazole-3-thione.
What is the SMILES notation for 5-(oxan-4-yl)-2-propyl-1H-pyrazole-3-thione?
The canonical SMILES for 5-(oxan-4-yl)-2-propyl-1H-pyrazole-3-thione is CCCn1[nH]c(C2CCOCC2)cc1=S.
What is the InChIKey of 5-(oxan-4-yl)-2-propyl-1H-pyrazole-3-thione?
The InChIKey is DCTOFIFJQDUEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-2-5-13-11(15)8-10(12-13)9-3-6-14-7-4-9/h8-9,12H,2-7H2,1H3.
What are the key properties of 5-(oxan-4-yl)-2-propyl-1H-pyrazole-3-thione?
5-(oxan-4-yl)-2-propyl-1H-pyrazole-3-thione has a molecular weight of 226.34 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-yl)-2-propyl-1H-pyrazole-3-thione is sourced from PubChem (CID 165489265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).