N-(2-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-4-carboxamide

C14H16N4OS — CID 102810468

IUPACN-(2-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)Nc1ccccc1C(N)=S
InChIInChI=1S/C14H16N4OS/c1-3-11-10(8-18(2)17-11)14(19)16-12-7-5-4-6-9(12)13(15)20/h4-8H,3H2,1-2H3,(H2,15,20)(H,16,19)
InChIKeyHCMDYNSWJDCQLZ-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.87
Rot. Bonds4

About N-(2-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-4-carboxamide

N-(2-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-4-carboxamide (PubChem CID 102810468) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is N-(2-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-4-carboxamide
PubChem CID102810468
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC NameN-(2-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)Nc1ccccc1C(N)=S
InChIInChI=1S/C14H16N4OS/c1-3-11-10(8-18(2)17-11)14(19)16-12-7-5-4-6-9(12)13(15)20/h4-8H,3H2,1-2H3,(H2,15,20)(H,16,19)
InChIKeyHCMDYNSWJDCQLZ-UHFFFAOYSA-N
XLogP1.87
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.87
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

N-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 107808537
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3-ethyl-N-(3-fluoro-2-iodophenyl)-1-methylpyrazole-4-carboxamide
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N-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide
CID 28742886
3-ethyl-1-methyl-N-phenylmethoxypyrazole-4-carboxamide
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N-(2-carbamoylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 174988541
N-(2-carbamothioylphenyl)-2-hydroxybenzamide
CID 24692803
3-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-2-methylbenzamide
CID 107461918
2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorobenzamide
CID 107463012
3-amino-2-chloro-N-(3-ethyl-1-methylpyrazol-4-yl)benzamide
CID 107461878
3-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-sulfanylidenepropanamide
CID 107463267
3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]pyridine-4-carboxylic acid
CID 102810213

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(2-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-4-carboxamide (CID 102810468) is N-(2-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-4-carboxamide is CCc1nn(C)cc1C(=O)Nc1ccccc1C(N)=S.
What is the InChIKey of N-(2-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-4-carboxamide?
The InChIKey is HCMDYNSWJDCQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-3-11-10(8-18(2)17-11)14(19)16-12-7-5-4-6-9(12)13(15)20/h4-8H,3H2,1-2H3,(H2,15,20)(H,16,19).
What are the key properties of N-(2-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-4-carboxamide?
N-(2-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-4-carboxamide has a molecular weight of 288.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 102810468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).