methyl 4,5-dimethoxy-2-[(4-methylpiperazine-1-carbothioyl)amino]benzoate

C16H23N3O4S — CID 1252212

IUPACmethyl 4,5-dimethoxy-2-[(4-methylpiperazine-1-carbothioyl)amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(C)CC1
InChIInChI=1S/C16H23N3O4S/c1-18-5-7-19(8-6-18)16(24)17-12-10-14(22-3)13(21-2)9-11(12)15(20)23-4/h9-10H,5-8H2,1-4H3,(H,17,24)
InChIKeyACZACWCICWPFTL-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.43
Rot. Bonds4

About methyl 4,5-dimethoxy-2-[(4-methylpiperazine-1-carbothioyl)amino]benzoate

methyl 4,5-dimethoxy-2-[(4-methylpiperazine-1-carbothioyl)amino]benzoate (PubChem CID 1252212) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[(4-methylpiperazine-1-carbothioyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[(4-methylpiperazine-1-carbothioyl)amino]benzoate
PubChem CID1252212
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Namemethyl 4,5-dimethoxy-2-[(4-methylpiperazine-1-carbothioyl)amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(C)CC1
InChIInChI=1S/C16H23N3O4S/c1-18-5-7-19(8-6-18)16(24)17-12-10-14(22-3)13(21-2)9-11(12)15(20)23-4/h9-10H,5-8H2,1-4H3,(H,17,24)
InChIKeyACZACWCICWPFTL-UHFFFAOYSA-N
XLogP1.43
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.43
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

2-(3-Ethyl-ureido)-4,5-dimethoxy-benzoic acid
CID 920391
Methyl 4,5-dimethoxy-2-(pyrrolidine-1-carbothioylamino)benzoate
CID 1946601
3-cyclopropyl-6,7-dimethoxy-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 3620861
Methyl 4,5-dimethoxy-2-[(4-methoxybenzoyl)amino]benzoate
CID 584792
6,7-dimethoxy-3-propyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 1837967
Ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4,5-dimethoxybenzoate
CID 44367760
Methyl 2-{[(2-fluorophenyl)carbamoyl]amino}-4,5-dimethoxybenzoate
CID 888737
Methyl 2-benzamido-4,5-dimethoxybenzoate
CID 717865
Methyl 4,5-dimethoxy-2-[(3-methylbenzoyl)amino]benzoate
CID 717604
Methyl 2-[(cyclohexylacetyl)amino]-4,5-dimethoxybenzoate
CID 892445
Methyl 4,5-dimethoxy-2-(2-piperidylacetylamino)benzoate
CID 972591
6,7-dimethoxy-3-[3-(4-morpholinyl)propyl]-2-thioxo-2,3-dihydro-4(1H)-quinazolinone
CID 1251686

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[(4-methylpiperazine-1-carbothioyl)amino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[(4-methylpiperazine-1-carbothioyl)amino]benzoate (CID 1252212) is methyl 4,5-dimethoxy-2-[(4-methylpiperazine-1-carbothioyl)amino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[(4-methylpiperazine-1-carbothioyl)amino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[(4-methylpiperazine-1-carbothioyl)amino]benzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCN(C)CC1.
What is the InChIKey of methyl 4,5-dimethoxy-2-[(4-methylpiperazine-1-carbothioyl)amino]benzoate?
The InChIKey is ACZACWCICWPFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-18-5-7-19(8-6-18)16(24)17-12-10-14(22-3)13(21-2)9-11(12)15(20)23-4/h9-10H,5-8H2,1-4H3,(H,17,24).
What are the key properties of methyl 4,5-dimethoxy-2-[(4-methylpiperazine-1-carbothioyl)amino]benzoate?
methyl 4,5-dimethoxy-2-[(4-methylpiperazine-1-carbothioyl)amino]benzoate has a molecular weight of 353.44 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[(4-methylpiperazine-1-carbothioyl)amino]benzoate is sourced from PubChem (CID 1252212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).