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

C13H20N4OS — CID 79499236

IUPACN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-cyclohexylacetamide
SMILESCn1ncc(C(N)=S)c1NC(=O)CC1CCCCC1
InChIInChI=1S/C13H20N4OS/c1-17-13(10(8-15-17)12(14)19)16-11(18)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H2,14,19)(H,16,18)
InChIKeyPMYGXENOXUFHMG-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.96
Rot. Bonds4

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

N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-cyclohexylacetamide (PubChem CID 79499236) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-cyclohexylacetamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-cyclohexylacetamide
PubChem CID79499236
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-cyclohexylacetamide
SMILESCn1ncc(C(N)=S)c1NC(=O)CC1CCCCC1
InChIInChI=1S/C13H20N4OS/c1-17-13(10(8-15-17)12(14)19)16-11(18)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H2,14,19)(H,16,18)
InChIKeyPMYGXENOXUFHMG-UHFFFAOYSA-N
XLogP1.96
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-N-(4-carbamothioyl-1-methylpyrazol-5-yl)acetamide
CID 79499674
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-methyloxolane-2-carboxamide
CID 81330154
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide
CID 79500593
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide
CID 79500048
1-(5-amino-1-methylpyrazol-4-yl)-2-cyclopentylethanone
CID 65360423
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(furan-2-yl)propanamide
CID 79500148
2-cyclohexyl-N-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)acetamide
CID 167937950
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 79500369
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-thiophen-2-ylbutanamide
CID 79499676
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide
CID 79499352
1-methyl-5-[(2-phenylacetyl)amino]pyrazole-4-carboxamide
CID 110472119
4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide
CID 79500058

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-cyclohexylacetamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-cyclohexylacetamide (CID 79499236) is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-cyclohexylacetamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-cyclohexylacetamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-cyclohexylacetamide is Cn1ncc(C(N)=S)c1NC(=O)CC1CCCCC1.
What is the InChIKey of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-cyclohexylacetamide?
The InChIKey is PMYGXENOXUFHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-17-13(10(8-15-17)12(14)19)16-11(18)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H2,14,19)(H,16,18).
What are the key properties of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-cyclohexylacetamide?
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-cyclohexylacetamide has a molecular weight of 280.40 g/mol, XLogP of 1.96, 4 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-cyclohexylacetamide is sourced from PubChem (CID 79499236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).