ethyl 3-[cyclohexyl(cyclohexylcarbamothioyl)amino]-1-propylpyrazole-4-carboxylate

C22H36N4O2S — CID 22101099

IUPACethyl 3-[cyclohexyl(cyclohexylcarbamothioyl)amino]-1-propylpyrazole-4-carboxylate
SMILESCCCn1cc(C(=O)OCC)c(N(C(=S)NC2CCCCC2)C2CCCCC2)n1
InChIInChI=1S/C22H36N4O2S/c1-3-15-25-16-19(21(27)28-4-2)20(24-25)26(18-13-9-6-10-14-18)22(29)23-17-11-7-5-8-12-17/h16-18H,3-15H2,1-2H3,(H,23,29)
InChIKeyOPKUWZYNSRZGQV-UHFFFAOYSA-N
MW420.62 g/mol
LogP4.82
Rot. Bonds7

About ethyl 3-[cyclohexyl(cyclohexylcarbamothioyl)amino]-1-propylpyrazole-4-carboxylate

ethyl 3-[cyclohexyl(cyclohexylcarbamothioyl)amino]-1-propylpyrazole-4-carboxylate (PubChem CID 22101099) has the molecular formula C22H36N4O2S and a molecular weight of 420.62 g/mol. Its IUPAC name is ethyl 3-[cyclohexyl(cyclohexylcarbamothioyl)amino]-1-propylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[cyclohexyl(cyclohexylcarbamothioyl)amino]-1-propylpyrazole-4-carboxylate
PubChem CID22101099
Molecular FormulaC22H36N4O2S
Molecular Weight420.62 g/mol
Exact Mass420.26
IUPAC Nameethyl 3-[cyclohexyl(cyclohexylcarbamothioyl)amino]-1-propylpyrazole-4-carboxylate
SMILESCCCn1cc(C(=O)OCC)c(N(C(=S)NC2CCCCC2)C2CCCCC2)n1
InChIInChI=1S/C22H36N4O2S/c1-3-15-25-16-19(21(27)28-4-2)20(24-25)26(18-13-9-6-10-14-18)22(29)23-17-11-7-5-8-12-17/h16-18H,3-15H2,1-2H3,(H,23,29)
InChIKeyOPKUWZYNSRZGQV-UHFFFAOYSA-N
XLogP4.82
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[cyclohexyl(cyclohexylcarbamothioyl)amino]-1-propylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[cyclohexyl(cyclohexylcarbamothioyl)amino]-1-propylpyrazole-4-carboxylate (CID 22101099) is ethyl 3-[cyclohexyl(cyclohexylcarbamothioyl)amino]-1-propylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[cyclohexyl(cyclohexylcarbamothioyl)amino]-1-propylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[cyclohexyl(cyclohexylcarbamothioyl)amino]-1-propylpyrazole-4-carboxylate is CCCn1cc(C(=O)OCC)c(N(C(=S)NC2CCCCC2)C2CCCCC2)n1.
What is the InChIKey of ethyl 3-[cyclohexyl(cyclohexylcarbamothioyl)amino]-1-propylpyrazole-4-carboxylate?
The InChIKey is OPKUWZYNSRZGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2S/c1-3-15-25-16-19(21(27)28-4-2)20(24-25)26(18-13-9-6-10-14-18)22(29)23-17-11-7-5-8-12-17/h16-18H,3-15H2,1-2H3,(H,23,29).
What are the key properties of ethyl 3-[cyclohexyl(cyclohexylcarbamothioyl)amino]-1-propylpyrazole-4-carboxylate?
ethyl 3-[cyclohexyl(cyclohexylcarbamothioyl)amino]-1-propylpyrazole-4-carboxylate has a molecular weight of 420.62 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[cyclohexyl(cyclohexylcarbamothioyl)amino]-1-propylpyrazole-4-carboxylate is sourced from PubChem (CID 22101099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).