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

C16H20N4O2S — CID 100665007

IUPACethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCCCn2ccnc2)c1
InChIInChI=1S/C16H20N4O2S/c1-2-22-15(21)13-5-3-6-14(11-13)19-16(23)18-7-4-9-20-10-8-17-12-20/h3,5-6,8,10-12H,2,4,7,9H2,1H3,(H2,18,19,23)
InChIKeyQRKIOZYJAARHCF-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.44
Rot. Bonds7

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

ethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate (PubChem CID 100665007) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
PubChem CID100665007
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Nameethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCCCn2ccnc2)c1
InChIInChI=1S/C16H20N4O2S/c1-2-22-15(21)13-5-3-6-14(11-13)19-16(23)18-7-4-9-20-10-8-17-12-20/h3,5-6,8,10-12H,2,4,7,9H2,1H3,(H2,18,19,23)
InChIKeyQRKIOZYJAARHCF-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

methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100664991
1-(3,5-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 4506024
N-(3-imidazol-1-ylpropyl)-N'-(3-methylphenyl)oxamide
CID 2890255
ethyl 3-(3-imidazol-1-ylpropoxy)benzoate
CID 139771562
3-benzamido-N-(3-imidazol-1-ylpropyl)benzamide
CID 4144744
1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 100664909
ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate
CID 100742115
ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538227
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea
CID 6539187
1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 100664878
1-(2-imidazol-1-ylethyl)-3-phenylthiourea
CID 115570770

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate (CID 100665007) is ethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate is CCOC(=O)c1cccc(NC(=S)NCCCn2ccnc2)c1.
What is the InChIKey of ethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate?
The InChIKey is QRKIOZYJAARHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-2-22-15(21)13-5-3-6-14(11-13)19-16(23)18-7-4-9-20-10-8-17-12-20/h3,5-6,8,10-12H,2,4,7,9H2,1H3,(H2,18,19,23).
What are the key properties of ethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate?
ethyl 3-(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 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate is sourced from PubChem (CID 100665007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).