5-amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide

C9H16N4S — CID 13496611

IUPAC5-amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide
SMILESCc1nn(C(C)(C)C)c(N)c1C(N)=S
InChIInChI=1S/C9H16N4S/c1-5-6(8(11)14)7(10)13(12-5)9(2,3)4/h10H2,1-4H3,(H2,11,14)
InChIKeyVJXXWAOYZMJPOF-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.16
Rot. Bonds1

About 5-amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide

5-amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide (PubChem CID 13496611) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 5-amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide
PubChem CID13496611
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name5-amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide
SMILESCc1nn(C(C)(C)C)c(N)c1C(N)=S
InChIInChI=1S/C9H16N4S/c1-5-6(8(11)14)7(10)13(12-5)9(2,3)4/h10H2,1-4H3,(H2,11,14)
InChIKeyVJXXWAOYZMJPOF-UHFFFAOYSA-N
XLogP1.16
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.16
H-Bond Donors ≤ 52
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 5-amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide?
The IUPAC name of 5-amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide (CID 13496611) is 5-amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide?
The canonical SMILES for 5-amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide is Cc1nn(C(C)(C)C)c(N)c1C(N)=S.
What is the InChIKey of 5-amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide?
The InChIKey is VJXXWAOYZMJPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-5-6(8(11)14)7(10)13(12-5)9(2,3)4/h10H2,1-4H3,(H2,11,14).
What are the key properties of 5-amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide?
5-amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide has a molecular weight of 212.32 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide is sourced from PubChem (CID 13496611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).