ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate

C16H22N2O2S — CID 7943280

IUPACethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=S)Nc2cccc(C)c2)C1
InChIInChI=1S/C16H22N2O2S/c1-3-20-15(19)13-7-5-9-18(11-13)16(21)17-14-8-4-6-12(2)10-14/h4,6,8,10,13H,3,5,7,9,11H2,1-2H3,(H,17,21)/t13-/m0/s1
InChIKeyVKMCESKQAGJDOR-ZDUSSCGKSA-N
MW306.43 g/mol
LogP2.97
Rot. Bonds3

About ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate

ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate (PubChem CID 7943280) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
PubChem CID7943280
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Nameethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=S)Nc2cccc(C)c2)C1
InChIInChI=1S/C16H22N2O2S/c1-3-20-15(19)13-7-5-9-18(11-13)16(21)17-14-8-4-6-12(2)10-14/h4,6,8,10,13H,3,5,7,9,11H2,1-2H3,(H,17,21)/t13-/m0/s1
InChIKeyVKMCESKQAGJDOR-ZDUSSCGKSA-N
XLogP2.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.97
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 (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate
CID 8669276
ethyl (3S)-1-[(3-ethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51664598
ethyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 44759797
ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 739964
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 899552
ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 1289838
(3R)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 8628249
(3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 8628247
ethyl 1-[3-(cyclopropanecarbonylamino)benzoyl]piperidine-3-carboxylate
CID 47005233
ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate
CID 3430005
ethyl (3R)-1-[2-(3-methylphenyl)acetyl]piperidine-3-carboxylate
CID 81338801
(3R)-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 51458679

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate (CID 7943280) is ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=S)Nc2cccc(C)c2)C1.
What is the InChIKey of ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate?
The InChIKey is VKMCESKQAGJDOR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-20-15(19)13-7-5-9-18(11-13)16(21)17-14-8-4-6-12(2)10-14/h4,6,8,10,13H,3,5,7,9,11H2,1-2H3,(H,17,21)/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate has a molecular weight of 306.43 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate is sourced from PubChem (CID 7943280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).