ethyl 4-[methyl(naphthalen-2-ylcarbamothioyl)amino]piperidine-1-carboxylate

C20H25N3O2S — CID 10499484

IUPACethyl 4-[methyl(naphthalen-2-ylcarbamothioyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(C)C(=S)Nc2ccc3ccccc3c2)CC1
InChIInChI=1S/C20H25N3O2S/c1-3-25-20(24)23-12-10-18(11-13-23)22(2)19(26)21-17-9-8-15-6-4-5-7-16(15)14-17/h4-9,14,18H,3,10-13H2,1-2H3,(H,21,26)
InChIKeyQKDHHWSMJQRQBN-UHFFFAOYSA-N
MW371.51 g/mol
LogP4.09
Rot. Bonds3

About ethyl 4-[methyl(naphthalen-2-ylcarbamothioyl)amino]piperidine-1-carboxylate

ethyl 4-[methyl(naphthalen-2-ylcarbamothioyl)amino]piperidine-1-carboxylate (PubChem CID 10499484) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is ethyl 4-[methyl(naphthalen-2-ylcarbamothioyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[methyl(naphthalen-2-ylcarbamothioyl)amino]piperidine-1-carboxylate
PubChem CID10499484
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Nameethyl 4-[methyl(naphthalen-2-ylcarbamothioyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(C)C(=S)Nc2ccc3ccccc3c2)CC1
InChIInChI=1S/C20H25N3O2S/c1-3-25-20(24)23-12-10-18(11-13-23)22(2)19(26)21-17-9-8-15-6-4-5-7-16(15)14-17/h4-9,14,18H,3,10-13H2,1-2H3,(H,21,26)
InChIKeyQKDHHWSMJQRQBN-UHFFFAOYSA-N
XLogP4.09
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[methyl(naphthalen-1-ylcarbamothioyl)amino]piperidine-1-carboxylate
CID 10571278
N-cyclopropyl-N-methyl-2-(naphthalen-2-ylamino)acetamide
CID 61488971
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-naphthalen-2-ylacetamide
CID 8762225
ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate
CID 12005256
ethyl 4-[(6-benzamidonaphthalen-2-yl)sulfanylamino]piperidine-1-carboxylate
CID 142919480
ethyl 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 143591988
2-(dimethylamino)-N-naphthalen-2-ylacetamide
CID 54844205
ethyl 4-[(3,5-dimethylphenyl)carbamothioyl-(2-methoxyethyl)amino]piperidine-1-carboxylate
CID 46372350
benzyl (3R)-3-[aminocarbamothioyl(methyl)amino]pyrrolidine-1-carboxylate
CID 58202128
ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 3279348
ethyl 1-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46800902
ethyl 3-[1-(naphthalen-2-ylcarbamoyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3853921

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methyl(naphthalen-2-ylcarbamothioyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[methyl(naphthalen-2-ylcarbamothioyl)amino]piperidine-1-carboxylate (CID 10499484) is ethyl 4-[methyl(naphthalen-2-ylcarbamothioyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[methyl(naphthalen-2-ylcarbamothioyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[methyl(naphthalen-2-ylcarbamothioyl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(C)C(=S)Nc2ccc3ccccc3c2)CC1.
What is the InChIKey of ethyl 4-[methyl(naphthalen-2-ylcarbamothioyl)amino]piperidine-1-carboxylate?
The InChIKey is QKDHHWSMJQRQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-3-25-20(24)23-12-10-18(11-13-23)22(2)19(26)21-17-9-8-15-6-4-5-7-16(15)14-17/h4-9,14,18H,3,10-13H2,1-2H3,(H,21,26).
What are the key properties of ethyl 4-[methyl(naphthalen-2-ylcarbamothioyl)amino]piperidine-1-carboxylate?
ethyl 4-[methyl(naphthalen-2-ylcarbamothioyl)amino]piperidine-1-carboxylate has a molecular weight of 371.51 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methyl(naphthalen-2-ylcarbamothioyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 10499484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).