methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate

C22H25BrN4O4S — CID 17099087

IUPACmethyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc(Br)ccc2OC)c1
InChIInChI=1S/C22H25BrN4O4S/c1-26-8-10-27(11-9-26)18-6-4-14(21(29)31-3)12-17(18)24-22(32)25-20(28)16-13-15(23)5-7-19(16)30-2/h4-7,12-13H,8-11H2,1-3H3,(H2,24,25,28,32)
InChIKeyZYWYWAQNZKHHFP-UHFFFAOYSA-N
MW521.44 g/mol
LogP3.12
Rot. Bonds5

About methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate

methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 17099087) has the molecular formula C22H25BrN4O4S and a molecular weight of 521.44 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID17099087
Molecular FormulaC22H25BrN4O4S
Molecular Weight521.44 g/mol
Exact Mass520.08
IUPAC Namemethyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc(Br)ccc2OC)c1
InChIInChI=1S/C22H25BrN4O4S/c1-26-8-10-27(11-9-26)18-6-4-14(21(29)31-3)12-17(18)24-22(32)25-20(28)16-13-15(23)5-7-19(16)30-2/h4-7,12-13H,8-11H2,1-3H3,(H2,24,25,28,32)
InChIKeyZYWYWAQNZKHHFP-UHFFFAOYSA-N
XLogP3.12
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17313751
methyl 3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17313569
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 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17098889
methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336384
5-bromo-2-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1290230
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 17091869
4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687751
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 4272270

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate (CID 17099087) is methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc(Br)ccc2OC)c1.
What is the InChIKey of methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is ZYWYWAQNZKHHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O4S/c1-26-8-10-27(11-9-26)18-6-4-14(21(29)31-3)12-17(18)24-22(32)25-20(28)16-13-15(23)5-7-19(16)30-2/h4-7,12-13H,8-11H2,1-3H3,(H2,24,25,28,32).
What are the key properties of methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate?
methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 521.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 17099087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).