3-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-imidazole-2-thione

C9H12N4S — CID 112670947

IUPAC3-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-imidazole-2-thione
SMILESCc1nn(C)cc1Cn1cc[nH]c1=S
InChIInChI=1S/C9H12N4S/c1-7-8(5-12(2)11-7)6-13-4-3-10-9(13)14/h3-5H,6H2,1-2H3,(H,10,14)
InChIKeyICPBSSMTUVUNTP-UHFFFAOYSA-N
MW208.29 g/mol
LogP1.64
Rot. Bonds2

About 3-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-imidazole-2-thione

3-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-imidazole-2-thione (PubChem CID 112670947) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is 3-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-imidazole-2-thione
PubChem CID112670947
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC Name3-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-imidazole-2-thione
SMILESCc1nn(C)cc1Cn1cc[nH]c1=S
InChIInChI=1S/C9H12N4S/c1-7-8(5-12(2)11-7)6-13-4-3-10-9(13)14/h3-5H,6H2,1-2H3,(H,10,14)
InChIKeyICPBSSMTUVUNTP-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
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-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-imidazole-2-thione (CID 112670947) is 3-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-imidazole-2-thione is Cc1nn(C)cc1Cn1cc[nH]c1=S.
What is the InChIKey of 3-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-imidazole-2-thione?
The InChIKey is ICPBSSMTUVUNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S/c1-7-8(5-12(2)11-7)6-13-4-3-10-9(13)14/h3-5H,6H2,1-2H3,(H,10,14).
What are the key properties of 3-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-imidazole-2-thione?
3-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-imidazole-2-thione has a molecular weight of 208.29 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 112670947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).