ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate

C20H32N4O2S — CID 12005256

IUPACethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2ccccc2C)CC1
InChIInChI=1S/C20H32N4O2S/c1-5-26-20(25)23-12-10-17(11-13-23)24(15-14-22(3)4)19(27)21-18-9-7-6-8-16(18)2/h6-9,17H,5,10-15H2,1-4H3,(H,21,27)
InChIKeyLXOHVXHAURFSJT-UHFFFAOYSA-N
MW392.57 g/mol
LogP3.18
Rot. Bonds6

About ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate

ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate (PubChem CID 12005256) has the molecular formula C20H32N4O2S and a molecular weight of 392.57 g/mol. Its IUPAC name is ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate
PubChem CID12005256
Molecular FormulaC20H32N4O2S
Molecular Weight392.57 g/mol
Exact Mass392.22
IUPAC Nameethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2ccccc2C)CC1
InChIInChI=1S/C20H32N4O2S/c1-5-26-20(25)23-12-10-17(11-13-23)24(15-14-22(3)4)19(27)21-18-9-7-6-8-16(18)2/h6-9,17H,5,10-15H2,1-4H3,(H,21,27)
InChIKeyLXOHVXHAURFSJT-UHFFFAOYSA-N
XLogP3.18
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate
CID 12005254
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863
ethyl 4-[methyl(naphthalen-1-ylcarbamothioyl)amino]piperidine-1-carboxylate
CID 10571278
ethyl 4-[[2-(2-methylanilino)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate
CID 113152680
1-cyclohexyl-1-ethyl-3-(2-methylphenyl)thiourea
CID 23931956
ethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate
CID 46372350
ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4745816
ethyl 4-[methyl(naphthalen-2-ylcarbamothioyl)amino]piperidine-1-carboxylate
CID 10499484
ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate
CID 15725102
ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122169
ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 3869393
1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(2-methylphenyl)thiourea
CID 8681117

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate (CID 12005256) is ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2ccccc2C)CC1.
What is the InChIKey of ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate?
The InChIKey is LXOHVXHAURFSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S/c1-5-26-20(25)23-12-10-17(11-13-23)24(15-14-22(3)4)19(27)21-18-9-7-6-8-16(18)2/h6-9,17H,5,10-15H2,1-4H3,(H,21,27).
What are the key properties of ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate?
ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate has a molecular weight of 392.57 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 12005256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).