1,3-dimethyl-5-[(2-propan-2-ylpyrazol-3-yl)amino]pyrazole-4-carbothioamide

C12H18N6S — CID 55244046

IUPAC1,3-dimethyl-5-[(2-propan-2-ylpyrazol-3-yl)amino]pyrazole-4-carbothioamide
SMILESCc1nn(C)c(Nc2ccnn2C(C)C)c1C(N)=S
InChIInChI=1S/C12H18N6S/c1-7(2)18-9(5-6-14-18)15-12-10(11(13)19)8(3)16-17(12)4/h5-7,15H,1-4H3,(H2,13,19)
InChIKeyQFLHSTOXGUGZLU-UHFFFAOYSA-N
MW278.39 g/mol
LogP1.88
Rot. Bonds4

About 1,3-dimethyl-5-[(2-propan-2-ylpyrazol-3-yl)amino]pyrazole-4-carbothioamide

1,3-dimethyl-5-[(2-propan-2-ylpyrazol-3-yl)amino]pyrazole-4-carbothioamide (PubChem CID 55244046) has the molecular formula C12H18N6S and a molecular weight of 278.39 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(2-propan-2-ylpyrazol-3-yl)amino]pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-[(2-propan-2-ylpyrazol-3-yl)amino]pyrazole-4-carbothioamide
PubChem CID55244046
Molecular FormulaC12H18N6S
Molecular Weight278.39 g/mol
Exact Mass278.13
IUPAC Name1,3-dimethyl-5-[(2-propan-2-ylpyrazol-3-yl)amino]pyrazole-4-carbothioamide
SMILESCc1nn(C)c(Nc2ccnn2C(C)C)c1C(N)=S
InChIInChI=1S/C12H18N6S/c1-7(2)18-9(5-6-14-18)15-12-10(11(13)19)8(3)16-17(12)4/h5-7,15H,1-4H3,(H2,13,19)
InChIKeyQFLHSTOXGUGZLU-UHFFFAOYSA-N
XLogP1.88
TPSA73.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-propan-2-ylpyrazol-3-yl)amino]pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-[(2-propan-2-ylpyrazol-3-yl)amino]pyrazole-4-carbothioamide (CID 55244046) is 1,3-dimethyl-5-[(2-propan-2-ylpyrazol-3-yl)amino]pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-[(2-propan-2-ylpyrazol-3-yl)amino]pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-[(2-propan-2-ylpyrazol-3-yl)amino]pyrazole-4-carbothioamide is Cc1nn(C)c(Nc2ccnn2C(C)C)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-[(2-propan-2-ylpyrazol-3-yl)amino]pyrazole-4-carbothioamide?
The InChIKey is QFLHSTOXGUGZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6S/c1-7(2)18-9(5-6-14-18)15-12-10(11(13)19)8(3)16-17(12)4/h5-7,15H,1-4H3,(H2,13,19).
What are the key properties of 1,3-dimethyl-5-[(2-propan-2-ylpyrazol-3-yl)amino]pyrazole-4-carbothioamide?
1,3-dimethyl-5-[(2-propan-2-ylpyrazol-3-yl)amino]pyrazole-4-carbothioamide has a molecular weight of 278.39 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(2-propan-2-ylpyrazol-3-yl)amino]pyrazole-4-carbothioamide is sourced from PubChem (CID 55244046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).