methyl 2-[4-[(4-benzylpiperidine-1-carbothioyl)amino]phenyl]acetate

C22H26N2O2S — CID 1298704

IUPACmethyl 2-[4-[(4-benzylpiperidine-1-carbothioyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O2S/c1-26-21(25)16-18-7-9-20(10-8-18)23-22(27)24-13-11-19(12-14-24)15-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3,(H,23,27)
InChIKeyHHUVCGVYOXGOFV-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.05
Rot. Bonds5

About methyl 2-[4-[(4-benzylpiperidine-1-carbothioyl)amino]phenyl]acetate

methyl 2-[4-[(4-benzylpiperidine-1-carbothioyl)amino]phenyl]acetate (PubChem CID 1298704) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is methyl 2-[4-[(4-benzylpiperidine-1-carbothioyl)amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-benzylpiperidine-1-carbothioyl)amino]phenyl]acetate
PubChem CID1298704
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Namemethyl 2-[4-[(4-benzylpiperidine-1-carbothioyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O2S/c1-26-21(25)16-18-7-9-20(10-8-18)23-22(27)24-13-11-19(12-14-24)15-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3,(H,23,27)
InChIKeyHHUVCGVYOXGOFV-UHFFFAOYSA-N
XLogP4.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.05
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 {4-[(cyclopropylcarbamothioyl)amino]phenyl}acetate
CID 899609
Methyl (4-{[(2-hydroxyethyl)carbamothioyl]amino}phenyl)acetate
CID 1825556
Ethyl 1-[(4-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 859070
N-(4-acetylphenyl)-4-benzylpiperidine-1-carbothioamide
CID 2039782
Methyl (4-{[(4-methylpiperazin-1-yl)carbonothioyl]amino}phenyl)acetate
CID 2196017
Methyl [4-({[3-(hydroxymethyl)piperidin-1-yl]carbonothioyl}amino)phenyl]acetate
CID 2945821
Methyl (4-{[(isopentylamino)carbothioyl]amino}phenyl)acetate
CID 899587
4-{[4-(3-Methyl-benzyl)-piperazine-1-carbothioyl]-amino}-benzoic acid methyl ester
CID 1448196
Methyl [4-({[3-(morpholin-4-yl)propyl]carbamothioyl}amino)phenyl]acetate
CID 2024626
Methyl {4-[({2-[(4-methylphenyl)sulfanyl]ethyl}carbamothioyl)amino]phenyl}acetate
CID 2195902
Methyl (4-{[(3-methyl-1-piperidinyl)carbothioyl]amino}phenyl)acetate
CID 4310210
Ethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 4662250

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-benzylpiperidine-1-carbothioyl)amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(4-benzylpiperidine-1-carbothioyl)amino]phenyl]acetate (CID 1298704) is methyl 2-[4-[(4-benzylpiperidine-1-carbothioyl)amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(4-benzylpiperidine-1-carbothioyl)amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(4-benzylpiperidine-1-carbothioyl)amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of methyl 2-[4-[(4-benzylpiperidine-1-carbothioyl)amino]phenyl]acetate?
The InChIKey is HHUVCGVYOXGOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-26-21(25)16-18-7-9-20(10-8-18)23-22(27)24-13-11-19(12-14-24)15-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3,(H,23,27).
What are the key properties of methyl 2-[4-[(4-benzylpiperidine-1-carbothioyl)amino]phenyl]acetate?
methyl 2-[4-[(4-benzylpiperidine-1-carbothioyl)amino]phenyl]acetate has a molecular weight of 382.53 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-benzylpiperidine-1-carbothioyl)amino]phenyl]acetate is sourced from PubChem (CID 1298704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).