methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate

C22H27N3O4S — CID 2974118

IUPACmethyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O4S/c1-27-19-13-17(21(26)29-3)18(14-20(19)28-2)23-22(30)25-11-9-24(10-12-25)15-16-7-5-4-6-8-16/h4-8,13-14H,9-12,15H2,1-3H3,(H,23,30)
InChIKeyAGBIUZLRQMERMA-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.01
Rot. Bonds6

About methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate

methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate (PubChem CID 2974118) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate
PubChem CID2974118
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Namemethyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O4S/c1-27-19-13-17(21(26)29-3)18(14-20(19)28-2)23-22(30)25-11-9-24(10-12-25)15-16-7-5-4-6-8-16/h4-8,13-14H,9-12,15H2,1-3H3,(H,23,30)
InChIKeyAGBIUZLRQMERMA-UHFFFAOYSA-N
XLogP3.01
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,5-dimethoxy-2-(morpholine-4-carbothioylamino)benzoate
CID 1253395
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
methyl 4-(4-benzylpiperazin-1-yl)-5-fluoro-2-methoxybenzoate
CID 23024318
methyl 4,5-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 45012095
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 55356239
methyl 4,5-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 43925728
4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 19289429
benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3358743
4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide
CID 19574253
methyl 2-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107902
2-(4-benzylpiperazin-1-yl)-N-(2,5-dimethoxyphenyl)-2-oxoacetamide
CID 44892029

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate (CID 2974118) is methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate?
The InChIKey is AGBIUZLRQMERMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-27-19-13-17(21(26)29-3)18(14-20(19)28-2)23-22(30)25-11-9-24(10-12-25)15-16-7-5-4-6-8-16/h4-8,13-14H,9-12,15H2,1-3H3,(H,23,30).
What are the key properties of methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate?
methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate has a molecular weight of 429.54 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 2974118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).