methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate

C22H24Cl2N4O4S — CID 17335685

IUPACmethyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc(Cl)c(OC)c(Cl)c2)c1
InChIInChI=1S/C22H24Cl2N4O4S/c1-27-6-8-28(9-7-27)18-5-4-13(21(30)32-3)12-17(18)25-22(33)26-20(29)14-10-15(23)19(31-2)16(24)11-14/h4-5,10-12H,6-9H2,1-3H3,(H2,25,26,29,33)
InChIKeyQGSATBRTFYJRSF-UHFFFAOYSA-N
MW511.43 g/mol
LogP3.67
Rot. Bonds5

About methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate

methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 17335685) has the molecular formula C22H24Cl2N4O4S and a molecular weight of 511.43 g/mol. Its IUPAC name is methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID17335685
Molecular FormulaC22H24Cl2N4O4S
Molecular Weight511.43 g/mol
Exact Mass510.09
IUPAC Namemethyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc(Cl)c(OC)c(Cl)c2)c1
InChIInChI=1S/C22H24Cl2N4O4S/c1-27-6-8-28(9-7-27)18-5-4-13(21(30)32-3)12-17(18)25-22(33)26-20(29)14-10-15(23)19(31-2)16(24)11-14/h4-5,10-12H,6-9H2,1-3H3,(H2,25,26,29,33)
InChIKeyQGSATBRTFYJRSF-UHFFFAOYSA-N
XLogP3.67
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17313569
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17098889
methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17313751
methyl 3-[(3,5-dichloro-4-methoxybenzoyl)amino]-4-morpholin-4-ylbenzoate
CID 17336629
methyl 3-[(3-chloro-4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457161
methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336341
methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17099087
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide
CID 17091941
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871
3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 22778973

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate (CID 17335685) is methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc(Cl)c(OC)c(Cl)c2)c1.
What is the InChIKey of methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is QGSATBRTFYJRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O4S/c1-27-6-8-28(9-7-27)18-5-4-13(21(30)32-3)12-17(18)25-22(33)26-20(29)14-10-15(23)19(31-2)16(24)11-14/h4-5,10-12H,6-9H2,1-3H3,(H2,25,26,29,33).
What are the key properties of methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate?
methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 511.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 17335685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).