1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid

C7H10N4O2S — CID 19343582

IUPAC1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid
SMILESCNC(=S)Nc1cnn(C)c1C(=O)O
InChIInChI=1S/C7H10N4O2S/c1-8-7(14)10-4-3-9-11(2)5(4)6(12)13/h3H,1-2H3,(H,12,13)(H2,8,10,14)
InChIKeyRUBNWFNDRFMATJ-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.03
Rot. Bonds2

About 1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid

1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid (PubChem CID 19343582) has the molecular formula C7H10N4O2S and a molecular weight of 214.25 g/mol. Its IUPAC name is 1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid
PubChem CID19343582
Molecular FormulaC7H10N4O2S
Molecular Weight214.25 g/mol
Exact Mass214.05
IUPAC Name1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid
SMILESCNC(=S)Nc1cnn(C)c1C(=O)O
InChIInChI=1S/C7H10N4O2S/c1-8-7(14)10-4-3-9-11(2)5(4)6(12)13/h3H,1-2H3,(H,12,13)(H2,8,10,14)
InChIKeyRUBNWFNDRFMATJ-UHFFFAOYSA-N
XLogP0.03
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-chlorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxylic acid
CID 19343563
1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylic acid
CID 83387273
1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid
CID 19343584
4-(furan-2-carbonylamino)-1-methylpyrazole-5-carboxylic acid
CID 19406055
4-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496258
4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid
CID 19406015
1-methyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylic acid
CID 19406253
4-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid
CID 19406043
4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid
CID 19406183
4-[[2-(1-adamantyl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid
CID 19405980
1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309
4-[2-(4-bromopyrazol-1-yl)propanoylamino]-1-methylpyrazole-5-carboxylic acid
CID 19406207

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid (CID 19343582) is 1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid is CNC(=S)Nc1cnn(C)c1C(=O)O.
What is the InChIKey of 1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid?
The InChIKey is RUBNWFNDRFMATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2S/c1-8-7(14)10-4-3-9-11(2)5(4)6(12)13/h3H,1-2H3,(H,12,13)(H2,8,10,14).
What are the key properties of 1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid?
1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid has a molecular weight of 214.25 g/mol, XLogP of 0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid is sourced from PubChem (CID 19343582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).