methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate

C20H21BrN2O4S — CID 4956083

IUPACmethyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)OC)cc1Br
InChIInChI=1S/C20H21BrN2O4S/c1-3-4-11-27-17-10-9-13(12-15(17)21)18(24)23-20(28)22-16-8-6-5-7-14(16)19(25)26-2/h5-10,12H,3-4,11H2,1-2H3,(H2,22,23,24,28)
InChIKeyPKCXJJZBEBSJBU-UHFFFAOYSA-N
MW465.37 g/mol
LogP4.54
Rot. Bonds7

About methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate

methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate (PubChem CID 4956083) has the molecular formula C20H21BrN2O4S and a molecular weight of 465.37 g/mol. Its IUPAC name is methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
PubChem CID4956083
Molecular FormulaC20H21BrN2O4S
Molecular Weight465.37 g/mol
Exact Mass464.04
IUPAC Namemethyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)OC)cc1Br
InChIInChI=1S/C20H21BrN2O4S/c1-3-4-11-27-17-10-9-13(12-15(17)21)18(24)23-20(28)22-16-8-6-5-7-14(16)19(25)26-2/h5-10,12H,3-4,11H2,1-2H3,(H2,22,23,24,28)
InChIKeyPKCXJJZBEBSJBU-UHFFFAOYSA-N
XLogP4.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4959870
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343040
3-bromo-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343109
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17186866
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077
3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17086990
3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343107
3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide
CID 17094077
3-bromo-N-[[2-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074073

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate (CID 4956083) is methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate is CCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)OC)cc1Br.
What is the InChIKey of methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is PKCXJJZBEBSJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4S/c1-3-4-11-27-17-10-9-13(12-15(17)21)18(24)23-20(28)22-16-8-6-5-7-14(16)19(25)26-2/h5-10,12H,3-4,11H2,1-2H3,(H2,22,23,24,28).
What are the key properties of methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate?
methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate has a molecular weight of 465.37 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 4956083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).