N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide

C11H18N4OS — CID 79500048

IUPACN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1c(C(N)=S)cnn1C
InChIInChI=1S/C11H18N4OS/c1-4-5-7(2)11(16)14-10-8(9(12)17)6-13-15(10)3/h6-7H,4-5H2,1-3H3,(H2,12,17)(H,14,16)
InChIKeyNHGJHNKHMBHZGY-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.43
Rot. Bonds5

About N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide

N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide (PubChem CID 79500048) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide
PubChem CID79500048
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1c(C(N)=S)cnn1C
InChIInChI=1S/C11H18N4OS/c1-4-5-7(2)11(16)14-10-8(9(12)17)6-13-15(10)3/h6-7H,4-5H2,1-3H3,(H2,12,17)(H,14,16)
InChIKeyNHGJHNKHMBHZGY-UHFFFAOYSA-N
XLogP1.43
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.43
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 N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide (CID 79500048) is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide is CCCC(C)C(=O)Nc1c(C(N)=S)cnn1C.
What is the InChIKey of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide?
The InChIKey is NHGJHNKHMBHZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-4-5-7(2)11(16)14-10-8(9(12)17)6-13-15(10)3/h6-7H,4-5H2,1-3H3,(H2,12,17)(H,14,16).
What are the key properties of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide?
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide has a molecular weight of 254.36 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide is sourced from PubChem (CID 79500048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).