methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate

C15H19ClN2O2S — CID 8743351

IUPACmethyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=S)Nc2cccc(Cl)c2C)CC1
InChIInChI=1S/C15H19ClN2O2S/c1-10-12(16)4-3-5-13(10)17-15(21)18-8-6-11(7-9-18)14(19)20-2/h3-5,11H,6-9H2,1-2H3,(H,17,21)
InChIKeyOJRHAARRUNTXKR-UHFFFAOYSA-N
MW326.85 g/mol
LogP3.23
Rot. Bonds2

About methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate

methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate (PubChem CID 8743351) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate
PubChem CID8743351
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Namemethyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=S)Nc2cccc(Cl)c2C)CC1
InChIInChI=1S/C15H19ClN2O2S/c1-10-12(16)4-3-5-13(10)17-15(21)18-8-6-11(7-9-18)14(19)20-2/h3-5,11H,6-9H2,1-2H3,(H,17,21)
InChIKeyOJRHAARRUNTXKR-UHFFFAOYSA-N
XLogP3.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 53.23
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)carbamothioyl]piperidine-3-carboxylate
CID 899552
methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743307
N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 970715
N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19655205
N-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide
CID 9284197
(2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide
CID 8675882
N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076989
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51944275
1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318390
N-(3-chloro-2-methylphenyl)-1-(2-ethylbutanoyl)piperidine-4-carboxamide
CID 113007215
ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2727981
N-(3-chloro-2-methylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 71901507

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate (CID 8743351) is methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=S)Nc2cccc(Cl)c2C)CC1.
What is the InChIKey of methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate?
The InChIKey is OJRHAARRUNTXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c1-10-12(16)4-3-5-13(10)17-15(21)18-8-6-11(7-9-18)14(19)20-2/h3-5,11H,6-9H2,1-2H3,(H,17,21).
What are the key properties of methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate?
methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate has a molecular weight of 326.85 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 8743351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).