methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate

C14H17ClN2O2S — CID 8743307

IUPACmethyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H17ClN2O2S/c1-19-13(18)10-6-8-17(9-7-10)14(20)16-12-4-2-11(15)3-5-12/h2-5,10H,6-9H2,1H3,(H,16,20)
InChIKeyBPQVVISGRMKHPN-UHFFFAOYSA-N
MW312.82 g/mol
LogP2.92
Rot. Bonds2

About methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate

methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate (PubChem CID 8743307) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate
PubChem CID8743307
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Namemethyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H17ClN2O2S/c1-19-13(18)10-6-8-17(9-7-10)14(20)16-12-4-2-11(15)3-5-12/h2-5,10H,6-9H2,1H3,(H,16,20)
InChIKeyBPQVVISGRMKHPN-UHFFFAOYSA-N
XLogP2.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 52.92
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

methyl (3S)-1-[(4-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 79039467
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743351
ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2946996
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
methyl 4-[(4-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylate
CID 115616953
4-[tert-butyl(dimethyl)silyl]oxy-N-(4-chlorophenyl)piperidine-1-carbothioamide
CID 118798885
ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 1213439
methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255122
1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 8627240
N-(4-chlorophenyl)-4-pyrimidin-2-yloxypiperidine-1-carbothioamide
CID 58974012
4-[(4-chlorophenyl)carbamoyl]piperidine-1-carboxylic acid
CID 66651371

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate (CID 8743307) is methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=S)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate?
The InChIKey is BPQVVISGRMKHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-19-13(18)10-6-8-17(9-7-10)14(20)16-12-4-2-11(15)3-5-12/h2-5,10H,6-9H2,1H3,(H,16,20).
What are the key properties of methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate?
methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate has a molecular weight of 312.82 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 8743307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).