[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methanamine

C9H12N4S2 — CID 63756336

IUPAC[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methanamine
SMILESCc1nn(C)c(Sc2nccs2)c1CN
InChIInChI=1S/C9H12N4S2/c1-6-7(5-10)8(13(2)12-6)15-9-11-3-4-14-9/h3-4H,5,10H2,1-2H3
InChIKeyCHOVDEIALGYEFM-UHFFFAOYSA-N
MW240.36 g/mol
LogP1.79
Rot. Bonds3

About [1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methanamine

[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methanamine (PubChem CID 63756336) has the molecular formula C9H12N4S2 and a molecular weight of 240.36 g/mol. Its IUPAC name is [1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methanamine
PubChem CID63756336
Molecular FormulaC9H12N4S2
Molecular Weight240.36 g/mol
Exact Mass240.05
IUPAC Name[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methanamine
SMILESCc1nn(C)c(Sc2nccs2)c1CN
InChIInChI=1S/C9H12N4S2/c1-6-7(5-10)8(13(2)12-6)15-9-11-3-4-14-9/h3-4H,5,10H2,1-2H3
InChIKeyCHOVDEIALGYEFM-UHFFFAOYSA-N
XLogP1.79
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methanamine?
The IUPAC name of [1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methanamine (CID 63756336) is [1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methanamine.
What is the SMILES notation for [1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methanamine?
The canonical SMILES for [1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methanamine is Cc1nn(C)c(Sc2nccs2)c1CN.
What is the InChIKey of [1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methanamine?
The InChIKey is CHOVDEIALGYEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S2/c1-6-7(5-10)8(13(2)12-6)15-9-11-3-4-14-9/h3-4H,5,10H2,1-2H3.
What are the key properties of [1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methanamine?
[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methanamine has a molecular weight of 240.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methanamine is sourced from PubChem (CID 63756336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).