1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbothioamide

C12H14N4OS — CID 63751456

IUPAC1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbothioamide
SMILESCc1ccc(Oc2c(C(N)=S)c(C)nn2C)cn1
InChIInChI=1S/C12H14N4OS/c1-7-4-5-9(6-14-7)17-12-10(11(13)18)8(2)15-16(12)3/h4-6H,1-3H3,(H2,13,18)
InChIKeyBKIQLRUTYHARHA-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.86
Rot. Bonds3

About 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbothioamide

1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbothioamide (PubChem CID 63751456) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbothioamide
PubChem CID63751456
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbothioamide
SMILESCc1ccc(Oc2c(C(N)=S)c(C)nn2C)cn1
InChIInChI=1S/C12H14N4OS/c1-7-4-5-9(6-14-7)17-12-10(11(13)18)8(2)15-16(12)3/h4-6H,1-3H3,(H2,13,18)
InChIKeyBKIQLRUTYHARHA-UHFFFAOYSA-N
XLogP1.86
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbothioamide (CID 63751456) is 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbothioamide is Cc1ccc(Oc2c(C(N)=S)c(C)nn2C)cn1.
What is the InChIKey of 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbothioamide?
The InChIKey is BKIQLRUTYHARHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-7-4-5-9(6-14-7)17-12-10(11(13)18)8(2)15-16(12)3/h4-6H,1-3H3,(H2,13,18).
What are the key properties of 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbothioamide?
1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbothioamide has a molecular weight of 262.34 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbothioamide is sourced from PubChem (CID 63751456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).