5-(hexan-3-ylamino)-1,3-dimethylpyrazole-4-carbothioamide

C12H22N4S — CID 63758432

IUPAC5-(hexan-3-ylamino)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCCCC(CC)Nc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C12H22N4S/c1-5-7-9(6-2)14-12-10(11(13)17)8(3)15-16(12)4/h9,14H,5-7H2,1-4H3,(H2,13,17)
InChIKeyYLBHULCDXDGEFH-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.35
Rot. Bonds6

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

5-(hexan-3-ylamino)-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63758432) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 5-(hexan-3-ylamino)-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(hexan-3-ylamino)-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63758432
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name5-(hexan-3-ylamino)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCCCC(CC)Nc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C12H22N4S/c1-5-7-9(6-2)14-12-10(11(13)17)8(3)15-16(12)4/h9,14H,5-7H2,1-4H3,(H2,13,17)
InChIKeyYLBHULCDXDGEFH-UHFFFAOYSA-N
XLogP2.35
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.35
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-(hexan-3-ylamino)-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-(hexan-3-ylamino)-1,3-dimethylpyrazole-4-carbothioamide (CID 63758432) is 5-(hexan-3-ylamino)-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-(hexan-3-ylamino)-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-(hexan-3-ylamino)-1,3-dimethylpyrazole-4-carbothioamide is CCCC(CC)Nc1c(C(N)=S)c(C)nn1C.
What is the InChIKey of 5-(hexan-3-ylamino)-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is YLBHULCDXDGEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-5-7-9(6-2)14-12-10(11(13)17)8(3)15-16(12)4/h9,14H,5-7H2,1-4H3,(H2,13,17).
What are the key properties of 5-(hexan-3-ylamino)-1,3-dimethylpyrazole-4-carbothioamide?
5-(hexan-3-ylamino)-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 254.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hexan-3-ylamino)-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63758432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).