5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide

C10H18N4S — CID 63756143

IUPAC5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCCC(C)Nc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C10H18N4S/c1-5-6(2)12-10-8(9(11)15)7(3)13-14(10)4/h6,12H,5H2,1-4H3,(H2,11,15)
InChIKeyJNCRCEBCBJHUGZ-UHFFFAOYSA-N
MW226.35 g/mol
LogP1.57
Rot. Bonds4

About 5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide

5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63756143) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63756143
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCCC(C)Nc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C10H18N4S/c1-5-6(2)12-10-8(9(11)15)7(3)13-14(10)4/h6,12H,5H2,1-4H3,(H2,11,15)
InChIKeyJNCRCEBCBJHUGZ-UHFFFAOYSA-N
XLogP1.57
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 51.57
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-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide (CID 63756143) is 5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide is CCC(C)Nc1c(C(N)=S)c(C)nn1C.
What is the InChIKey of 5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is JNCRCEBCBJHUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-5-6(2)12-10-8(9(11)15)7(3)13-14(10)4/h6,12H,5H2,1-4H3,(H2,11,15).
What are the key properties of 5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide?
5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 226.35 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63756143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).