ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate

C20H32N4O2S — CID 5079820

IUPACethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate
SMILESCCCN1CCN(CCCNC(=S)Nc2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C20H32N4O2S/c1-3-11-23-13-15-24(16-14-23)12-5-10-21-20(27)22-18-8-6-17(7-9-18)19(25)26-4-2/h6-9H,3-5,10-16H2,1-2H3,(H2,21,22,27)
InChIKeySXAIXVSSVLTAOT-UHFFFAOYSA-N
MW392.57 g/mol
LogP2.57
Rot. Bonds9

About ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate

ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate (PubChem CID 5079820) has the molecular formula C20H32N4O2S and a molecular weight of 392.57 g/mol. Its IUPAC name is ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate
PubChem CID5079820
Molecular FormulaC20H32N4O2S
Molecular Weight392.57 g/mol
Exact Mass392.22
IUPAC Nameethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate
SMILESCCCN1CCN(CCCNC(=S)Nc2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C20H32N4O2S/c1-3-11-23-13-15-24(16-14-23)12-5-10-21-20(27)22-18-8-6-17(7-9-18)19(25)26-4-2/h6-9H,3-5,10-16H2,1-2H3,(H2,21,22,27)
InChIKeySXAIXVSSVLTAOT-UHFFFAOYSA-N
XLogP2.57
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.57
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

ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate
CID 4668305
ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017
1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]thiourea
CID 17382313
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294
ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate
CID 5100740
N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide
CID 4968567
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate
CID 109017437
ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029191
ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate
CID 133216774
ethyl 2-chloro-5-[3-(3-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216839

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate (CID 5079820) is ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate is CCCN1CCN(CCCNC(=S)Nc2ccc(C(=O)OCC)cc2)CC1.
What is the InChIKey of ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate?
The InChIKey is SXAIXVSSVLTAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S/c1-3-11-23-13-15-24(16-14-23)12-5-10-21-20(27)22-18-8-6-17(7-9-18)19(25)26-4-2/h6-9H,3-5,10-16H2,1-2H3,(H2,21,22,27).
What are the key properties of ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate?
ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate has a molecular weight of 392.57 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate is sourced from PubChem (CID 5079820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).