ethyl 3-(cyclohexylcarbamothioylamino)-1-ethylpyrazole-4-carboxylate

C15H24N4O2S — CID 22101177

IUPACethyl 3-(cyclohexylcarbamothioylamino)-1-ethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC)nc1NC(=S)NC1CCCCC1
InChIInChI=1S/C15H24N4O2S/c1-3-19-10-12(14(20)21-4-2)13(18-19)17-15(22)16-11-8-6-5-7-9-11/h10-11H,3-9H2,1-2H3,(H2,16,17,18,22)
InChIKeyZAXILZHBFNUFDD-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.70
Rot. Bonds5

About ethyl 3-(cyclohexylcarbamothioylamino)-1-ethylpyrazole-4-carboxylate

ethyl 3-(cyclohexylcarbamothioylamino)-1-ethylpyrazole-4-carboxylate (PubChem CID 22101177) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is ethyl 3-(cyclohexylcarbamothioylamino)-1-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(cyclohexylcarbamothioylamino)-1-ethylpyrazole-4-carboxylate
PubChem CID22101177
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Nameethyl 3-(cyclohexylcarbamothioylamino)-1-ethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC)nc1NC(=S)NC1CCCCC1
InChIInChI=1S/C15H24N4O2S/c1-3-19-10-12(14(20)21-4-2)13(18-19)17-15(22)16-11-8-6-5-7-9-11/h10-11H,3-9H2,1-2H3,(H2,16,17,18,22)
InChIKeyZAXILZHBFNUFDD-UHFFFAOYSA-N
XLogP2.70
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate
CID 100663642
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
ethyl 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate
CID 22101144
ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate
CID 100663722
ethyl 3-[cyclohexyl(cyclohexylcarbamothioyl)amino]-1-propylpyrazole-4-carboxylate
CID 22101099
ethyl 2-(cycloheptylcarbamoylamino)benzoate
CID 108990696
ethyl 2-(cyclopentylcarbamoylamino)benzoate
CID 110755189
ethyl 3-[(2-cyclobutylacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 84600432
ethyl 4-acetyl-2-(cyclohexylcarbamothioylamino)-5-methylfuran-3-carboxylate
CID 108782926
ethyl N-(cyclohexylcarbamothioylamino)carbamate
CID 2743224
ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650495

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyclohexylcarbamothioylamino)-1-ethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(cyclohexylcarbamothioylamino)-1-ethylpyrazole-4-carboxylate (CID 22101177) is ethyl 3-(cyclohexylcarbamothioylamino)-1-ethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(cyclohexylcarbamothioylamino)-1-ethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(cyclohexylcarbamothioylamino)-1-ethylpyrazole-4-carboxylate is CCOC(=O)c1cn(CC)nc1NC(=S)NC1CCCCC1.
What is the InChIKey of ethyl 3-(cyclohexylcarbamothioylamino)-1-ethylpyrazole-4-carboxylate?
The InChIKey is ZAXILZHBFNUFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-3-19-10-12(14(20)21-4-2)13(18-19)17-15(22)16-11-8-6-5-7-9-11/h10-11H,3-9H2,1-2H3,(H2,16,17,18,22).
What are the key properties of ethyl 3-(cyclohexylcarbamothioylamino)-1-ethylpyrazole-4-carboxylate?
ethyl 3-(cyclohexylcarbamothioylamino)-1-ethylpyrazole-4-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyclohexylcarbamothioylamino)-1-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 22101177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).