3-(1-propan-2-ylpyrazol-4-yl)-1H-imidazole-2-thione

C9H12N4S — CID 62902681

IUPAC3-(1-propan-2-ylpyrazol-4-yl)-1H-imidazole-2-thione
SMILESCC(C)n1cc(-n2cc[nH]c2=S)cn1
InChIInChI=1S/C9H12N4S/c1-7(2)13-6-8(5-11-13)12-4-3-10-9(12)14/h3-7H,1-2H3,(H,10,14)
InChIKeyYOCWNILSFXLAOX-UHFFFAOYSA-N
MW208.29 g/mol
LogP2.31
Rot. Bonds2

About 3-(1-propan-2-ylpyrazol-4-yl)-1H-imidazole-2-thione

3-(1-propan-2-ylpyrazol-4-yl)-1H-imidazole-2-thione (PubChem CID 62902681) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is 3-(1-propan-2-ylpyrazol-4-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1-propan-2-ylpyrazol-4-yl)-1H-imidazole-2-thione
PubChem CID62902681
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC Name3-(1-propan-2-ylpyrazol-4-yl)-1H-imidazole-2-thione
SMILESCC(C)n1cc(-n2cc[nH]c2=S)cn1
InChIInChI=1S/C9H12N4S/c1-7(2)13-6-8(5-11-13)12-4-3-10-9(12)14/h3-7H,1-2H3,(H,10,14)
InChIKeyYOCWNILSFXLAOX-UHFFFAOYSA-N
XLogP2.31
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 52.31
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 3-(1-propan-2-ylpyrazol-4-yl)-1H-imidazole-2-thione?
The IUPAC name of 3-(1-propan-2-ylpyrazol-4-yl)-1H-imidazole-2-thione (CID 62902681) is 3-(1-propan-2-ylpyrazol-4-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1-propan-2-ylpyrazol-4-yl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(1-propan-2-ylpyrazol-4-yl)-1H-imidazole-2-thione is CC(C)n1cc(-n2cc[nH]c2=S)cn1.
What is the InChIKey of 3-(1-propan-2-ylpyrazol-4-yl)-1H-imidazole-2-thione?
The InChIKey is YOCWNILSFXLAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S/c1-7(2)13-6-8(5-11-13)12-4-3-10-9(12)14/h3-7H,1-2H3,(H,10,14).
What are the key properties of 3-(1-propan-2-ylpyrazol-4-yl)-1H-imidazole-2-thione?
3-(1-propan-2-ylpyrazol-4-yl)-1H-imidazole-2-thione has a molecular weight of 208.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-ylpyrazol-4-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 62902681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).