ethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate

C20H31N3O3S — CID 46372350

IUPACethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCOC)C(=S)Nc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C20H31N3O3S/c1-5-26-20(24)22-8-6-18(7-9-22)23(10-11-25-4)19(27)21-17-13-15(2)12-16(3)14-17/h12-14,18H,5-11H2,1-4H3,(H,21,27)
InChIKeySEPVVUUKDLGIGD-UHFFFAOYSA-N
MW393.55 g/mol
LogP3.57
Rot. Bonds6

About ethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate

ethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate (PubChem CID 46372350) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is ethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate
PubChem CID46372350
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Nameethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCOC)C(=S)Nc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C20H31N3O3S/c1-5-26-20(24)22-8-6-18(7-9-22)23(10-11-25-4)19(27)21-17-13-15(2)12-16(3)14-17/h12-14,18H,5-11H2,1-4H3,(H,21,27)
InChIKeySEPVVUUKDLGIGD-UHFFFAOYSA-N
XLogP3.57
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate
CID 12005256
ethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate
CID 12005254
ethyl 4-[methyl(naphthalen-2-ylcarbamothioyl)amino]piperidine-1-carboxylate
CID 10499484
ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate
CID 46373049
ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
CID 109194102
1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea
CID 4230778
1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea
CID 4668148
3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 4105353
ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate
CID 108527336
1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-3-(5-methyl-3-pyridinyl)urea
CID 74248002
ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122169
3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8681140

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate (CID 46372350) is ethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(CCOC)C(=S)Nc2cc(C)cc(C)c2)CC1.
What is the InChIKey of ethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate?
The InChIKey is SEPVVUUKDLGIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-5-26-20(24)22-8-6-18(7-9-22)23(10-11-25-4)19(27)21-17-13-15(2)12-16(3)14-17/h12-14,18H,5-11H2,1-4H3,(H,21,27).
What are the key properties of ethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate?
ethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate has a molecular weight of 393.55 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 46372350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).