N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-methylbutanamide

C9H14N4OS — CID 79504345

IUPACN-(4-carbamothioyl-1H-pyrazol-5-yl)-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C9H14N4OS/c1-3-5(2)9(14)12-8-6(7(10)15)4-11-13-8/h4-5H,3H2,1-2H3,(H2,10,15)(H2,11,12,13,14)
InChIKeyNCWHDLBKXJVVGV-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.03
Rot. Bonds4

About N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-methylbutanamide

N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-methylbutanamide (PubChem CID 79504345) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-methylbutanamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-2-methylbutanamide
PubChem CID79504345
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C9H14N4OS/c1-3-5(2)9(14)12-8-6(7(10)15)4-11-13-8/h4-5H,3H2,1-2H3,(H2,10,15)(H2,11,12,13,14)
InChIKeyNCWHDLBKXJVVGV-UHFFFAOYSA-N
XLogP1.03
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.03
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)-2-cyclopropylpropanamide
CID 83155299
1-(4-carbamothioyl-1H-pyrazol-5-yl)-3-propylurea
CID 79500493
N-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]-2-methylhexanamide
CID 136999075
5-(2-ethylbutanoylamino)-1H-pyrazole-4-carboxylic acid
CID 110481397
N-(4-carbamothioyl-1H-pyrazol-5-yl)cyclooctanecarboxamide
CID 79504062
N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,3-diethylpyrazole-5-carboxamide
CID 79503795
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-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide
CID 55057586
3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide
CID 104851593
N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-(3,4-dimethylphenyl)acetamide
CID 79503984
N-(4-carbamothioyl-1H-pyrazol-5-yl)-1H-pyrazole-5-carboxamide
CID 79503790

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-methylbutanamide?
The IUPAC name of N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-methylbutanamide (CID 79504345) is N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-methylbutanamide.
What is the SMILES notation for N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-methylbutanamide?
The canonical SMILES for N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-methylbutanamide is CCC(C)C(=O)Nc1[nH]ncc1C(N)=S.
What is the InChIKey of N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-methylbutanamide?
The InChIKey is NCWHDLBKXJVVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-3-5(2)9(14)12-8-6(7(10)15)4-11-13-8/h4-5H,3H2,1-2H3,(H2,10,15)(H2,11,12,13,14).
What are the key properties of N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-methylbutanamide?
N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-methylbutanamide has a molecular weight of 226.30 g/mol, XLogP of 1.03, 4 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)-2-methylbutanamide is sourced from PubChem (CID 79504345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).