ethyl 4-(cyclohexylcarbamothioylamino)-2-phenyl-1H-imidazole-5-carboxylate

C19H24N4O2S — CID 44522668

IUPACethyl 4-(cyclohexylcarbamothioylamino)-2-phenyl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccccc2)nc1NC(=S)NC1CCCCC1
InChIInChI=1S/C19H24N4O2S/c1-2-25-18(24)15-17(22-16(21-15)13-9-5-3-6-10-13)23-19(26)20-14-11-7-4-8-12-14/h3,5-6,9-10,14H,2,4,7-8,11-12H2,1H3,(H,21,22)(H2,20,23,26)
InChIKeyCDLMROLVUFFCCA-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.87
Rot. Bonds5

About ethyl 4-(cyclohexylcarbamothioylamino)-2-phenyl-1H-imidazole-5-carboxylate

ethyl 4-(cyclohexylcarbamothioylamino)-2-phenyl-1H-imidazole-5-carboxylate (PubChem CID 44522668) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is ethyl 4-(cyclohexylcarbamothioylamino)-2-phenyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyclohexylcarbamothioylamino)-2-phenyl-1H-imidazole-5-carboxylate
PubChem CID44522668
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Nameethyl 4-(cyclohexylcarbamothioylamino)-2-phenyl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccccc2)nc1NC(=S)NC1CCCCC1
InChIInChI=1S/C19H24N4O2S/c1-2-25-18(24)15-17(22-16(21-15)13-9-5-3-6-10-13)23-19(26)20-14-11-7-4-8-12-14/h3,5-6,9-10,14H,2,4,7-8,11-12H2,1H3,(H,21,22)(H2,20,23,26)
InChIKeyCDLMROLVUFFCCA-UHFFFAOYSA-N
XLogP3.87
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(cyclohexylcarbamothioylamino)-2-phenyl-1H-imidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclohexylcarbamothioylamino)-2-phenyl-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-(cyclohexylcarbamothioylamino)-2-phenyl-1H-imidazole-5-carboxylate (CID 44522668) is ethyl 4-(cyclohexylcarbamothioylamino)-2-phenyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(cyclohexylcarbamothioylamino)-2-phenyl-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-(cyclohexylcarbamothioylamino)-2-phenyl-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]c(-c2ccccc2)nc1NC(=S)NC1CCCCC1.
What is the InChIKey of ethyl 4-(cyclohexylcarbamothioylamino)-2-phenyl-1H-imidazole-5-carboxylate?
The InChIKey is CDLMROLVUFFCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-2-25-18(24)15-17(22-16(21-15)13-9-5-3-6-10-13)23-19(26)20-14-11-7-4-8-12-14/h3,5-6,9-10,14H,2,4,7-8,11-12H2,1H3,(H,21,22)(H2,20,23,26).
What are the key properties of ethyl 4-(cyclohexylcarbamothioylamino)-2-phenyl-1H-imidazole-5-carboxylate?
ethyl 4-(cyclohexylcarbamothioylamino)-2-phenyl-1H-imidazole-5-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclohexylcarbamothioylamino)-2-phenyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 44522668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).