N-(4-carbamothioyl-1H-pyrazol-5-yl)cyclooctanecarboxamide

C13H20N4OS — CID 79504062

IUPACN-(4-carbamothioyl-1H-pyrazol-5-yl)cyclooctanecarboxamide
SMILESNC(=S)c1cn[nH]c1NC(=O)C1CCCCCCC1
InChIInChI=1S/C13H20N4OS/c14-11(19)10-8-15-17-12(10)16-13(18)9-6-4-2-1-3-5-7-9/h8-9H,1-7H2,(H2,14,19)(H2,15,16,17,18)
InChIKeyUHKOIMUVKWEJRT-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.34
Rot. Bonds3

About N-(4-carbamothioyl-1H-pyrazol-5-yl)cyclooctanecarboxamide

N-(4-carbamothioyl-1H-pyrazol-5-yl)cyclooctanecarboxamide (PubChem CID 79504062) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is N-(4-carbamothioyl-1H-pyrazol-5-yl)cyclooctanecarboxamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1H-pyrazol-5-yl)cyclooctanecarboxamide
PubChem CID79504062
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC NameN-(4-carbamothioyl-1H-pyrazol-5-yl)cyclooctanecarboxamide
SMILESNC(=S)c1cn[nH]c1NC(=O)C1CCCCCCC1
InChIInChI=1S/C13H20N4OS/c14-11(19)10-8-15-17-12(10)16-13(18)9-6-4-2-1-3-5-7-9/h8-9H,1-7H2,(H2,14,19)(H2,15,16,17,18)
InChIKeyUHKOIMUVKWEJRT-UHFFFAOYSA-N
XLogP2.34
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-carbamothioyl-1H-pyrazol-5-yl)cyclopentanecarboxamide
CID 79503212
N-(4-carbamothioyl-1H-pyrazol-5-yl)-2,2-dimethylcyclopropane-1-carboxamide
CID 107001600
N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-cyclopropylpropanamide
CID 83155299
N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 79497359
N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-methylbutanamide
CID 79504345
N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,2-oxazole-3-carboxamide
CID 79503318
N-(1H-pyrazol-5-yl)cyclooctanecarboxamide
CID 65023446
N-(1H-pyrazol-5-yl)cycloheptanecarboxamide
CID 60616368
N-(2-carbamothioylphenyl)cyclopentanecarboxamide
CID 24703566
N-(4-carbamothioyl-1H-pyrazol-5-yl)-1H-pyrazole-5-carboxamide
CID 79503790
(5-amino-1H-pyrazol-4-yl)-cycloheptylmethanone
CID 82932269
1-(4-carbamothioyl-1H-pyrazol-5-yl)-3-propylurea
CID 79500493

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-1H-pyrazol-5-yl)cyclooctanecarboxamide?
The IUPAC name of N-(4-carbamothioyl-1H-pyrazol-5-yl)cyclooctanecarboxamide (CID 79504062) is N-(4-carbamothioyl-1H-pyrazol-5-yl)cyclooctanecarboxamide.
What is the SMILES notation for N-(4-carbamothioyl-1H-pyrazol-5-yl)cyclooctanecarboxamide?
The canonical SMILES for N-(4-carbamothioyl-1H-pyrazol-5-yl)cyclooctanecarboxamide is NC(=S)c1cn[nH]c1NC(=O)C1CCCCCCC1.
What is the InChIKey of N-(4-carbamothioyl-1H-pyrazol-5-yl)cyclooctanecarboxamide?
The InChIKey is UHKOIMUVKWEJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c14-11(19)10-8-15-17-12(10)16-13(18)9-6-4-2-1-3-5-7-9/h8-9H,1-7H2,(H2,14,19)(H2,15,16,17,18).
What are the key properties of N-(4-carbamothioyl-1H-pyrazol-5-yl)cyclooctanecarboxamide?
N-(4-carbamothioyl-1H-pyrazol-5-yl)cyclooctanecarboxamide has a molecular weight of 280.40 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1H-pyrazol-5-yl)cyclooctanecarboxamide is sourced from PubChem (CID 79504062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).