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

C20H25N3O2S — CID 10571278

IUPACethyl 4-[methyl(naphthalen-1-ylcarbamothioyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(C)C(=S)Nc2cccc3ccccc23)CC1
InChIInChI=1S/C20H25N3O2S/c1-3-25-20(24)23-13-11-16(12-14-23)22(2)19(26)21-18-10-6-8-15-7-4-5-9-17(15)18/h4-10,16H,3,11-14H2,1-2H3,(H,21,26)
InChIKeyFURWQQRFJQGEDY-UHFFFAOYSA-N
MW371.51 g/mol
LogP4.09
Rot. Bonds3

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

ethyl 4-[methyl(naphthalen-1-ylcarbamothioyl)amino]piperidine-1-carboxylate (PubChem CID 10571278) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is ethyl 4-[methyl(naphthalen-1-ylcarbamothioyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[methyl(naphthalen-1-ylcarbamothioyl)amino]piperidine-1-carboxylate
PubChem CID10571278
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Nameethyl 4-[methyl(naphthalen-1-ylcarbamothioyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(C)C(=S)Nc2cccc3ccccc23)CC1
InChIInChI=1S/C20H25N3O2S/c1-3-25-20(24)23-13-11-16(12-14-23)22(2)19(26)21-18-10-6-8-15-7-4-5-9-17(15)18/h4-10,16H,3,11-14H2,1-2H3,(H,21,26)
InChIKeyFURWQQRFJQGEDY-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-2-ylcarbamothioyl)amino]piperidine-1-carboxylate
CID 10499484
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
4-[methyl(methylsulfonyl)amino]-N-naphthalen-1-ylpiperidine-1-carboxamide
CID 51128290
methyl 4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate
CID 108884718
4-[3-hydroxypropyl(methyl)amino]-N-naphthalen-1-ylpiperidine-1-carboxamide
CID 111383892
ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate
CID 15725102
ethyl 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 143591988
4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 66998237
ethyl 4-[4-(naphthalen-1-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 23881284
ethyl 4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 43044561
ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4745816

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methyl(naphthalen-1-ylcarbamothioyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[methyl(naphthalen-1-ylcarbamothioyl)amino]piperidine-1-carboxylate (CID 10571278) is ethyl 4-[methyl(naphthalen-1-ylcarbamothioyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[methyl(naphthalen-1-ylcarbamothioyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[methyl(naphthalen-1-ylcarbamothioyl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(C)C(=S)Nc2cccc3ccccc23)CC1.
What is the InChIKey of ethyl 4-[methyl(naphthalen-1-ylcarbamothioyl)amino]piperidine-1-carboxylate?
The InChIKey is FURWQQRFJQGEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-3-25-20(24)23-13-11-16(12-14-23)22(2)19(26)21-18-10-6-8-15-7-4-5-9-17(15)18/h4-10,16H,3,11-14H2,1-2H3,(H,21,26).
What are the key properties of ethyl 4-[methyl(naphthalen-1-ylcarbamothioyl)amino]piperidine-1-carboxylate?
ethyl 4-[methyl(naphthalen-1-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-1-ylcarbamothioyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 10571278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).