methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate

C23H28N4O5S — CID 17313751

IUPACmethyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2c(OC)cccc2OC)c1
InChIInChI=1S/C23H28N4O5S/c1-26-10-12-27(13-11-26)17-9-8-15(22(29)32-4)14-16(17)24-23(33)25-21(28)20-18(30-2)6-5-7-19(20)31-3/h5-9,14H,10-13H2,1-4H3,(H2,24,25,28,33)
InChIKeyYFPHHHIMKZTPRC-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.37
Rot. Bonds6

About methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate

methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 17313751) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID17313751
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Namemethyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2c(OC)cccc2OC)c1
InChIInChI=1S/C23H28N4O5S/c1-26-10-12-27(13-11-26)17-9-8-15(22(29)32-4)14-16(17)24-23(33)25-21(28)20-18(30-2)6-5-7-19(20)31-3/h5-9,14H,10-13H2,1-4H3,(H2,24,25,28,33)
InChIKeyYFPHHHIMKZTPRC-UHFFFAOYSA-N
XLogP2.37
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17098889
methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17099087
methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 4896727
methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17335685
methyl 3-[(2,6-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate
CID 7329217
methyl 3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17313569
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2,6-dimethoxybenzoyl)amino]benzoate
CID 17334081
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963
methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457104
methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336384
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate (CID 17313751) is methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2c(OC)cccc2OC)c1.
What is the InChIKey of methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is YFPHHHIMKZTPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-26-10-12-27(13-11-26)17-9-8-15(22(29)32-4)14-16(17)24-23(33)25-21(28)20-18(30-2)6-5-7-19(20)31-3/h5-9,14H,10-13H2,1-4H3,(H2,24,25,28,33).
What are the key properties of methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate?
methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 472.57 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 17313751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).