ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamothioyl)pyrazole-4-carboxylate

C14H16N4O2S2 — CID 3350129

IUPACethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamothioyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=S)Nc2ccccc2)c1N
InChIInChI=1S/C14H16N4O2S2/c1-3-20-13(19)10-11(15)18(17-12(10)22-2)14(21)16-9-7-5-4-6-8-9/h4-8H,3,15H2,1-2H3,(H,16,21)
InChIKeyNUWNKFMSSSCLRQ-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.61
Rot. Bonds4

About ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamothioyl)pyrazole-4-carboxylate

ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamothioyl)pyrazole-4-carboxylate (PubChem CID 3350129) has the molecular formula C14H16N4O2S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamothioyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamothioyl)pyrazole-4-carboxylate
PubChem CID3350129
Molecular FormulaC14H16N4O2S2
Molecular Weight336.44 g/mol
Exact Mass336.07
IUPAC Nameethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamothioyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=S)Nc2ccccc2)c1N
InChIInChI=1S/C14H16N4O2S2/c1-3-20-13(19)10-11(15)18(17-12(10)22-2)14(21)16-9-7-5-4-6-8-9/h4-8H,3,15H2,1-2H3,(H,16,21)
InChIKeyNUWNKFMSSSCLRQ-UHFFFAOYSA-N
XLogP2.61
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 16750657
4-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide
CID 163180238
ethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate
CID 172704900
ethyl 5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 101384710
ethyl 5-amino-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate
CID 10019461
ethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135440088
ethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate
CID 24957542
ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate
CID 108782925
ethane;ethyl 2-amino-4-anilino-6-methylpyrimidine-5-carboxylate
CID 144539371
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl (2R,4S)-6-methyl-2,4-diphenyl-3-(phenylcarbamothioyl)-2,4-dihydro-1H-pyrimidine-5-carboxylate
CID 139069895
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamothioyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamothioyl)pyrazole-4-carboxylate (CID 3350129) is ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamothioyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamothioyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamothioyl)pyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(C(=S)Nc2ccccc2)c1N.
What is the InChIKey of ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamothioyl)pyrazole-4-carboxylate?
The InChIKey is NUWNKFMSSSCLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S2/c1-3-20-13(19)10-11(15)18(17-12(10)22-2)14(21)16-9-7-5-4-6-8-9/h4-8H,3,15H2,1-2H3,(H,16,21).
What are the key properties of ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamothioyl)pyrazole-4-carboxylate?
ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamothioyl)pyrazole-4-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamothioyl)pyrazole-4-carboxylate is sourced from PubChem (CID 3350129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).