2,5-dimethyl-4-(propan-2-yliminomethyl)-1H-pyrazole-3-thione

C9H15N3S — CID 137199298

IUPAC2,5-dimethyl-4-(propan-2-yliminomethyl)-1H-pyrazole-3-thione
SMILESCc1[nH]n(C)c(=S)c1/C=N/C(C)C
InChIInChI=1S/C9H15N3S/c1-6(2)10-5-8-7(3)11-12(4)9(8)13/h5-6,11H,1-4H3/b10-5+
InChIKeyLRYIGNRTZMALRJ-BJMVGYQFSA-N
MW197.31 g/mol
LogP2.22
Rot. Bonds2

About 2,5-dimethyl-4-(propan-2-yliminomethyl)-1H-pyrazole-3-thione

2,5-dimethyl-4-(propan-2-yliminomethyl)-1H-pyrazole-3-thione (PubChem CID 137199298) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 2,5-dimethyl-4-(propan-2-yliminomethyl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2,5-dimethyl-4-(propan-2-yliminomethyl)-1H-pyrazole-3-thione
PubChem CID137199298
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name2,5-dimethyl-4-(propan-2-yliminomethyl)-1H-pyrazole-3-thione
SMILESCc1[nH]n(C)c(=S)c1/C=N/C(C)C
InChIInChI=1S/C9H15N3S/c1-6(2)10-5-8-7(3)11-12(4)9(8)13/h5-6,11H,1-4H3/b10-5+
InChIKeyLRYIGNRTZMALRJ-BJMVGYQFSA-N
XLogP2.22
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(propan-2-yliminomethyl)-1H-pyrazole-3-thione?
The IUPAC name of 2,5-dimethyl-4-(propan-2-yliminomethyl)-1H-pyrazole-3-thione (CID 137199298) is 2,5-dimethyl-4-(propan-2-yliminomethyl)-1H-pyrazole-3-thione.
What is the SMILES notation for 2,5-dimethyl-4-(propan-2-yliminomethyl)-1H-pyrazole-3-thione?
The canonical SMILES for 2,5-dimethyl-4-(propan-2-yliminomethyl)-1H-pyrazole-3-thione is Cc1[nH]n(C)c(=S)c1/C=N/C(C)C.
What is the InChIKey of 2,5-dimethyl-4-(propan-2-yliminomethyl)-1H-pyrazole-3-thione?
The InChIKey is LRYIGNRTZMALRJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H15N3S/c1-6(2)10-5-8-7(3)11-12(4)9(8)13/h5-6,11H,1-4H3/b10-5+.
What are the key properties of 2,5-dimethyl-4-(propan-2-yliminomethyl)-1H-pyrazole-3-thione?
2,5-dimethyl-4-(propan-2-yliminomethyl)-1H-pyrazole-3-thione has a molecular weight of 197.31 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(propan-2-yliminomethyl)-1H-pyrazole-3-thione is sourced from PubChem (CID 137199298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).