ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate

C19H30N4O2S — CID 3592597

IUPACethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=S)Nc2ccc(N(CC)CC)cc2)CC1
InChIInChI=1S/C19H30N4O2S/c1-4-22(5-2)17-9-7-15(8-10-17)20-18(26)21-16-11-13-23(14-12-16)19(24)25-6-3/h7-10,16H,4-6,11-14H2,1-3H3,(H2,20,21,26)
InChIKeyKOVMZHPUISMTFZ-UHFFFAOYSA-N
MW378.54 g/mol
LogP3.44
Rot. Bonds6

About ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate

ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate (PubChem CID 3592597) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate
PubChem CID3592597
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Nameethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=S)Nc2ccc(N(CC)CC)cc2)CC1
InChIInChI=1S/C19H30N4O2S/c1-4-22(5-2)17-9-7-15(8-10-17)20-18(26)21-16-11-13-23(14-12-16)19(24)25-6-3/h7-10,16H,4-6,11-14H2,1-3H3,(H2,20,21,26)
InChIKeyKOVMZHPUISMTFZ-UHFFFAOYSA-N
XLogP3.44
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate
CID 15725102
ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 3279348
ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 3869393
ethyl 4-[[4-[2-(diethylamino)ethyl]phenyl]carbamoylamino]piperidine-1-carboxylate
CID 119049002
ethyl 4-[[2-(4-acetamidoanilino)acetyl]amino]piperidine-1-carboxylate
CID 109003769
ethyl 4-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 108865690
ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate
CID 113218404
ethyl 4-[3-[4-(dimethylamino)anilino]propanoylamino]piperidine-1-carboxylate
CID 109028878
ethyl 4-[[2-(4-acetamidoanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003659
ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 23827878
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[[3-(4-cyanoanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950286

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate (CID 3592597) is ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=S)Nc2ccc(N(CC)CC)cc2)CC1.
What is the InChIKey of ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate?
The InChIKey is KOVMZHPUISMTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-4-22(5-2)17-9-7-15(8-10-17)20-18(26)21-16-11-13-23(14-12-16)19(24)25-6-3/h7-10,16H,4-6,11-14H2,1-3H3,(H2,20,21,26).
What are the key properties of ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate?
ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate has a molecular weight of 378.54 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate is sourced from PubChem (CID 3592597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).