methyl 4-[[4-(2-methoxyphenyl)piperidine-1-carbothioyl]amino]benzoate

C21H24N2O3S — CID 3779210

IUPACmethyl 4-[[4-(2-methoxyphenyl)piperidine-1-carbothioyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N2CCC(c3ccccc3OC)CC2)cc1
InChIInChI=1S/C21H24N2O3S/c1-25-19-6-4-3-5-18(19)15-11-13-23(14-12-15)21(27)22-17-9-7-16(8-10-17)20(24)26-2/h3-10,15H,11-14H2,1-2H3,(H,22,27)
InChIKeyKOECDSUCRKBGOZ-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.06
Rot. Bonds4

About methyl 4-[[4-(2-methoxyphenyl)piperidine-1-carbothioyl]amino]benzoate

methyl 4-[[4-(2-methoxyphenyl)piperidine-1-carbothioyl]amino]benzoate (PubChem CID 3779210) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is methyl 4-[[4-(2-methoxyphenyl)piperidine-1-carbothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-methoxyphenyl)piperidine-1-carbothioyl]amino]benzoate
PubChem CID3779210
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Namemethyl 4-[[4-(2-methoxyphenyl)piperidine-1-carbothioyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N2CCC(c3ccccc3OC)CC2)cc1
InChIInChI=1S/C21H24N2O3S/c1-25-19-6-4-3-5-18(19)15-11-13-23(14-12-15)21(27)22-17-9-7-16(8-10-17)20(24)26-2/h3-10,15H,11-14H2,1-2H3,(H,22,27)
InChIKeyKOECDSUCRKBGOZ-UHFFFAOYSA-N
XLogP4.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide
CID 5010652
1-[4-(2-methoxyphenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110479648
methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 856666
methyl 4-[[(3R)-3-(2-methoxybenzoyl)piperidine-1-carbonyl]amino]benzoate
CID 42394704
N-(3-ethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carboxamide
CID 23763777
[4-(2-methoxyphenyl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 2728064
1-hydroxy-4-(2-methoxyphenyl)piperidine
CID 154170969
(2R)-2-[[4-(2-methoxyphenyl)piperidine-1-carbonyl]amino]propanoic acid
CID 131891318
4-methoxy-N-[1-(phenylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218579
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-methoxyphenyl)piperidine-1-carboxamide
CID 5161698
N-(2,4-dibromophenyl)-4-(2-methoxyphenyl)piperidine-1-carboxamide
CID 3746837
4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 2460838

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-methoxyphenyl)piperidine-1-carbothioyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(2-methoxyphenyl)piperidine-1-carbothioyl]amino]benzoate (CID 3779210) is methyl 4-[[4-(2-methoxyphenyl)piperidine-1-carbothioyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(2-methoxyphenyl)piperidine-1-carbothioyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(2-methoxyphenyl)piperidine-1-carbothioyl]amino]benzoate is COC(=O)c1ccc(NC(=S)N2CCC(c3ccccc3OC)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(2-methoxyphenyl)piperidine-1-carbothioyl]amino]benzoate?
The InChIKey is KOECDSUCRKBGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-25-19-6-4-3-5-18(19)15-11-13-23(14-12-15)21(27)22-17-9-7-16(8-10-17)20(24)26-2/h3-10,15H,11-14H2,1-2H3,(H,22,27).
What are the key properties of methyl 4-[[4-(2-methoxyphenyl)piperidine-1-carbothioyl]amino]benzoate?
methyl 4-[[4-(2-methoxyphenyl)piperidine-1-carbothioyl]amino]benzoate has a molecular weight of 384.50 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-methoxyphenyl)piperidine-1-carbothioyl]amino]benzoate is sourced from PubChem (CID 3779210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).