ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate

C16H21ClN2O2S — CID 899552

IUPACethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=S)Nc2cccc(Cl)c2C)C1
InChIInChI=1S/C16H21ClN2O2S/c1-3-21-15(20)12-6-5-9-19(10-12)16(22)18-14-8-4-7-13(17)11(14)2/h4,7-8,12H,3,5-6,9-10H2,1-2H3,(H,18,22)/t12-/m1/s1
InChIKeyOYRHOCSGNKHCRS-GFCCVEGCSA-N
MW340.88 g/mol
LogP3.62
Rot. Bonds3

About ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate (PubChem CID 899552) has the molecular formula C16H21ClN2O2S and a molecular weight of 340.88 g/mol. Its IUPAC name is ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
PubChem CID899552
Molecular FormulaC16H21ClN2O2S
Molecular Weight340.88 g/mol
Exact Mass340.10
IUPAC Nameethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=S)Nc2cccc(Cl)c2C)C1
InChIInChI=1S/C16H21ClN2O2S/c1-3-21-15(20)12-6-5-9-19(10-12)16(22)18-14-8-4-7-13(17)11(14)2/h4,7-8,12H,3,5-6,9-10H2,1-2H3,(H,18,22)/t12-/m1/s1
InChIKeyOYRHOCSGNKHCRS-GFCCVEGCSA-N
XLogP3.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 53.62
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-2-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51944275
ethyl (3S)-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 94172269
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 7943280
ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate
CID 8669276
methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743351
1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318390
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377
dimethyl 2-[(3-ethoxycarbonylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
CID 2974471
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl 1-[2-(methylamino)benzoyl]piperidine-3-carboxylate
CID 61377643
ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 1289838

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate (CID 899552) is ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=S)Nc2cccc(Cl)c2C)C1.
What is the InChIKey of ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate?
The InChIKey is OYRHOCSGNKHCRS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21ClN2O2S/c1-3-21-15(20)12-6-5-9-19(10-12)16(22)18-14-8-4-7-13(17)11(14)2/h4,7-8,12H,3,5-6,9-10H2,1-2H3,(H,18,22)/t12-/m1/s1.
What are the key properties of ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate has a molecular weight of 340.88 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate is sourced from PubChem (CID 899552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).