ethyl 2-(4-chlorophenyl)-4-(3-morpholin-4-ylpropylcarbamothioylamino)-1H-imidazole-5-carboxylate

C20H26ClN5O3S — CID 44532969

IUPACethyl 2-(4-chlorophenyl)-4-(3-morpholin-4-ylpropylcarbamothioylamino)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccc(Cl)cc2)nc1NC(=S)NCCCN1CCOCC1
InChIInChI=1S/C20H26ClN5O3S/c1-2-29-19(27)16-18(24-17(23-16)14-4-6-15(21)7-5-14)25-20(30)22-8-3-9-26-10-12-28-13-11-26/h4-7H,2-3,8-13H2,1H3,(H,23,24)(H2,22,25,30)
InChIKeyHIYTZHNYEFEGPQ-UHFFFAOYSA-N
MW451.98 g/mol
LogP2.92
Rot. Bonds8

About ethyl 2-(4-chlorophenyl)-4-(3-morpholin-4-ylpropylcarbamothioylamino)-1H-imidazole-5-carboxylate

ethyl 2-(4-chlorophenyl)-4-(3-morpholin-4-ylpropylcarbamothioylamino)-1H-imidazole-5-carboxylate (PubChem CID 44532969) has the molecular formula C20H26ClN5O3S and a molecular weight of 451.98 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-4-(3-morpholin-4-ylpropylcarbamothioylamino)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-4-(3-morpholin-4-ylpropylcarbamothioylamino)-1H-imidazole-5-carboxylate
PubChem CID44532969
Molecular FormulaC20H26ClN5O3S
Molecular Weight451.98 g/mol
Exact Mass451.14
IUPAC Nameethyl 2-(4-chlorophenyl)-4-(3-morpholin-4-ylpropylcarbamothioylamino)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccc(Cl)cc2)nc1NC(=S)NCCCN1CCOCC1
InChIInChI=1S/C20H26ClN5O3S/c1-2-29-19(27)16-18(24-17(23-16)14-4-6-15(21)7-5-14)25-20(30)22-8-3-9-26-10-12-28-13-11-26/h4-7H,2-3,8-13H2,1H3,(H,23,24)(H2,22,25,30)
InChIKeyHIYTZHNYEFEGPQ-UHFFFAOYSA-N
XLogP2.92
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-4-(3-morpholin-4-ylpropylcarbamothioylamino)-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-4-(3-morpholin-4-ylpropylcarbamothioylamino)-1H-imidazole-5-carboxylate (CID 44532969) is ethyl 2-(4-chlorophenyl)-4-(3-morpholin-4-ylpropylcarbamothioylamino)-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-4-(3-morpholin-4-ylpropylcarbamothioylamino)-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-4-(3-morpholin-4-ylpropylcarbamothioylamino)-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]c(-c2ccc(Cl)cc2)nc1NC(=S)NCCCN1CCOCC1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-4-(3-morpholin-4-ylpropylcarbamothioylamino)-1H-imidazole-5-carboxylate?
The InChIKey is HIYTZHNYEFEGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3S/c1-2-29-19(27)16-18(24-17(23-16)14-4-6-15(21)7-5-14)25-20(30)22-8-3-9-26-10-12-28-13-11-26/h4-7H,2-3,8-13H2,1H3,(H,23,24)(H2,22,25,30).
What are the key properties of ethyl 2-(4-chlorophenyl)-4-(3-morpholin-4-ylpropylcarbamothioylamino)-1H-imidazole-5-carboxylate?
ethyl 2-(4-chlorophenyl)-4-(3-morpholin-4-ylpropylcarbamothioylamino)-1H-imidazole-5-carboxylate has a molecular weight of 451.98 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-4-(3-morpholin-4-ylpropylcarbamothioylamino)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 44532969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).