ethyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate

C16H20N4O2S — CID 2891425

IUPACethyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1
InChIInChI=1S/C16H20N4O2S/c1-2-22-15(21)13-4-6-14(7-5-13)19-16(23)18-8-3-10-20-11-9-17-12-20/h4-7,9,11-12H,2-3,8,10H2,1H3,(H2,18,19,23)
InChIKeySPJWAMXRKWZOQJ-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.44
Rot. Bonds7

About ethyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate

ethyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate (PubChem CID 2891425) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
PubChem CID2891425
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Nameethyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1
InChIInChI=1S/C16H20N4O2S/c1-2-22-15(21)13-4-6-14(7-5-13)19-16(23)18-8-3-10-20-11-9-17-12-20/h4-7,9,11-12H,2-3,8,10H2,1H3,(H2,18,19,23)
InChIKeySPJWAMXRKWZOQJ-UHFFFAOYSA-N
XLogP2.44
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-(1H-imidazol-1-yl)propyl)-3-(4-acetylphenyl)thiourea
CID 4389874
4-(1-Imidazolyl)benzoic Acid
CID 736529
Methyl 4-(1H-imidazol-1-yl)benzoate
CID 2766374
Methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate
CID 10116294
Ethyl 4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}benzoate
CID 700002
4-[2-(2-Methyl-5-nitro-imidazol-1-yl)-acetylamino]-benzoic acid methyl ester
CID 712692
ethyl 4-({[2-(1H-imidazol-4-yl)ethyl]carbamoyl}amino)benzoate
CID 6460733
Acetamide, 2-(1-methyl-1H-imidazol-2-ylsulfanyl)-N-(1-oxo-1,3-dihydroisobenzofuran-5-yl)-
CID 975599
methyl 4-[({[1-(2-phenylethyl)-1H-imidazol-2-yl]thio}acetyl)amino]benzoate
CID 1318941
4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid
CID 3937364
4-Amino-3,5-diiodo-benzoic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10720096
4-(2-(methylsulfanyl)-1H-imidazol-1-yl)benzoic acid
CID 39869086

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate (CID 2891425) is ethyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1.
What is the InChIKey of ethyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate?
The InChIKey is SPJWAMXRKWZOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-2-22-15(21)13-4-6-14(7-5-13)19-16(23)18-8-3-10-20-11-9-17-12-20/h4-7,9,11-12H,2-3,8,10H2,1H3,(H2,18,19,23).
What are the key properties of ethyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate?
ethyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate has a molecular weight of 332.43 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate is sourced from PubChem (CID 2891425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).