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

C20H15BrN4O4S — CID 4994706

IUPACN-[[(4-benzamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide
SMILESO=C(NNC(=S)NC(=O)c1ccc(Br)o1)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H15BrN4O4S/c21-16-11-10-15(29-16)19(28)23-20(30)25-24-18(27)13-6-8-14(9-7-13)22-17(26)12-4-2-1-3-5-12/h1-11H,(H,22,26)(H,24,27)(H2,23,25,28,30)
InChIKeyATIDARZZVHSHHB-UHFFFAOYSA-N
MW487.34 g/mol
LogP3.24
Rot. Bonds4

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

N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide (PubChem CID 4994706) has the molecular formula C20H15BrN4O4S and a molecular weight of 487.34 g/mol. Its IUPAC name is N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[(4-benzamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide
PubChem CID4994706
Molecular FormulaC20H15BrN4O4S
Molecular Weight487.34 g/mol
Exact Mass486.00
IUPAC NameN-[[(4-benzamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide
SMILESO=C(NNC(=S)NC(=O)c1ccc(Br)o1)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H15BrN4O4S/c21-16-11-10-15(29-16)19(28)23-20(30)25-24-18(27)13-6-8-14(9-7-13)22-17(26)12-4-2-1-3-5-12/h1-11H,(H,22,26)(H,24,27)(H2,23,25,28,30)
InChIKeyATIDARZZVHSHHB-UHFFFAOYSA-N
XLogP3.24
TPSA112.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 53.24
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

5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide
CID 4503366
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide
CID 4503159
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide
CID 3503580
N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 3379575
5-bromo-N-(4-phenylphenyl)furan-2-carboxamide
CID 6624475
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-propan-2-yloxybenzamide
CID 17356122
5-bromo-N-(4-hydroxyphenyl)furan-2-carboxamide
CID 973213
5-bromo-N-(4-phenyldiazenylphenyl)furan-2-carboxamide
CID 3406026
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3934727
5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 26167273
5-bromo-N-[4-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxamide
CID 1047401
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide
CID 4956241

Frequently Asked Questions

What is the IUPAC name of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide?
The IUPAC name of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide (CID 4994706) is N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide.
What is the SMILES notation for N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide?
The canonical SMILES for N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide is O=C(NNC(=S)NC(=O)c1ccc(Br)o1)c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide?
The InChIKey is ATIDARZZVHSHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O4S/c21-16-11-10-15(29-16)19(28)23-20(30)25-24-18(27)13-6-8-14(9-7-13)22-17(26)12-4-2-1-3-5-12/h1-11H,(H,22,26)(H,24,27)(H2,23,25,28,30).
What are the key properties of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide?
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide has a molecular weight of 487.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide is sourced from PubChem (CID 4994706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).