methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate

C21H22BrN3O5S — CID 17336384

IUPACmethyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C21H22BrN3O5S/c1-28-18-6-4-13(11-15(18)22)19(26)24-21(31)23-16-12-14(20(27)29-2)3-5-17(16)25-7-9-30-10-8-25/h3-6,11-12H,7-10H2,1-2H3,(H2,23,24,26,31)
InChIKeyVPNKCAIZYSKYKW-UHFFFAOYSA-N
MW508.39 g/mol
LogP3.21
Rot. Bonds5

About methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate

methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate (PubChem CID 17336384) has the molecular formula C21H22BrN3O5S and a molecular weight of 508.39 g/mol. Its IUPAC name is methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
PubChem CID17336384
Molecular FormulaC21H22BrN3O5S
Molecular Weight508.39 g/mol
Exact Mass507.05
IUPAC Namemethyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C21H22BrN3O5S/c1-28-18-6-4-13(11-15(18)22)19(26)24-21(31)23-16-12-14(20(27)29-2)3-5-17(16)25-7-9-30-10-8-25/h3-6,11-12H,7-10H2,1-2H3,(H2,23,24,26,31)
InChIKeyVPNKCAIZYSKYKW-UHFFFAOYSA-N
XLogP3.21
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.39
LogP ≤ 53.21
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-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336341
methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17336444
methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336542
methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17099087
methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate
CID 17336538
methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17313751
5-bromo-2-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1290230
methyl 3-[(3,5-dichloro-4-methoxybenzoyl)amino]-4-morpholin-4-ylbenzoate
CID 17336629
4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride
CID 2940868
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228
methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17335685
methyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate
CID 17336527

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate?
The IUPAC name of methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate (CID 17336384) is methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate is COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)c1.
What is the InChIKey of methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate?
The InChIKey is VPNKCAIZYSKYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O5S/c1-28-18-6-4-13(11-15(18)22)19(26)24-21(31)23-16-12-14(20(27)29-2)3-5-17(16)25-7-9-30-10-8-25/h3-6,11-12H,7-10H2,1-2H3,(H2,23,24,26,31).
What are the key properties of methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate?
methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate has a molecular weight of 508.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate is sourced from PubChem (CID 17336384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).