N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide

C15H13BrN4O4S — CID 4503159

IUPACN-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C15H13BrN4O4S/c1-8(21)17-10-4-2-9(3-5-10)13(22)19-20-15(25)18-14(23)11-6-7-12(16)24-11/h2-7H,1H3,(H,17,21)(H,19,22)(H2,18,20,23,25)
InChIKeyMZASGQAMUBMFAA-UHFFFAOYSA-N
MW425.26 g/mol
LogP1.95
Rot. Bonds3

About N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide

N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide (PubChem CID 4503159) has the molecular formula C15H13BrN4O4S and a molecular weight of 425.26 g/mol. Its IUPAC name is N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide
PubChem CID4503159
Molecular FormulaC15H13BrN4O4S
Molecular Weight425.26 g/mol
Exact Mass423.98
IUPAC NameN-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C15H13BrN4O4S/c1-8(21)17-10-4-2-9(3-5-10)13(22)19-20-15(25)18-14(23)11-6-7-12(16)24-11/h2-7H,1H3,(H,17,21)(H,19,22)(H2,18,20,23,25)
InChIKeyMZASGQAMUBMFAA-UHFFFAOYSA-N
XLogP1.95
TPSA112.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide
CID 4994706
5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide
CID 4503366
N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 3379575
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide
CID 4510996
5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 3280655
5-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 3283056
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089049
N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide
CID 3477981
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17205947
5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3255395
5-bromo-N-(4-hydroxyphenyl)furan-2-carboxamide
CID 973213

Frequently Asked Questions

What is the IUPAC name of N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide?
The IUPAC name of N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide (CID 4503159) is N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide.
What is the SMILES notation for N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide?
The canonical SMILES for N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide is CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide?
The InChIKey is MZASGQAMUBMFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O4S/c1-8(21)17-10-4-2-9(3-5-10)13(22)19-20-15(25)18-14(23)11-6-7-12(16)24-11/h2-7H,1H3,(H,17,21)(H,19,22)(H2,18,20,23,25).
What are the key properties of N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide?
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide has a molecular weight of 425.26 g/mol, XLogP of 1.95, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide is sourced from PubChem (CID 4503159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).