5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide

C21H17BrN4O4S — CID 4503366

IUPAC5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3ccc(Br)o3)cc2)c1
InChIInChI=1S/C21H17BrN4O4S/c1-12-3-2-4-14(11-12)18(27)23-15-7-5-13(6-8-15)19(28)25-26-21(31)24-20(29)16-9-10-17(22)30-16/h2-11H,1H3,(H,23,27)(H,25,28)(H2,24,26,29,31)
InChIKeyHDYCQXHDLGFAME-UHFFFAOYSA-N
MW501.36 g/mol
LogP3.55
Rot. Bonds4

About 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide

5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide (PubChem CID 4503366) has the molecular formula C21H17BrN4O4S and a molecular weight of 501.36 g/mol. Its IUPAC name is 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide
PubChem CID4503366
Molecular FormulaC21H17BrN4O4S
Molecular Weight501.36 g/mol
Exact Mass500.02
IUPAC Name5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3ccc(Br)o3)cc2)c1
InChIInChI=1S/C21H17BrN4O4S/c1-12-3-2-4-14(11-12)18(27)23-15-7-5-13(6-8-15)19(28)25-26-21(31)24-20(29)16-9-10-17(22)30-16/h2-11H,1H3,(H,23,27)(H,25,28)(H2,24,26,29,31)
InChIKeyHDYCQXHDLGFAME-UHFFFAOYSA-N
XLogP3.55
TPSA112.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 53.55
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]phenyl]furan-2-carboxamide
CID 1047401
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide
CID 4503159
3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 4952353
3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 26164336
2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide
CID 4927060
3-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339820
N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 3379575
5-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 3283056
N-[4-[(furan-2-carbonylamino)carbamoyl]phenyl]-3-methylbenzamide
CID 3347367
5-bromo-N-[4-methoxy-3-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxamide
CID 46323224

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide (CID 4503366) is 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide is Cc1cccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3ccc(Br)o3)cc2)c1.
What is the InChIKey of 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide?
The InChIKey is HDYCQXHDLGFAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O4S/c1-12-3-2-4-14(11-12)18(27)23-15-7-5-13(6-8-15)19(28)25-26-21(31)24-20(29)16-9-10-17(22)30-16/h2-11H,1H3,(H,23,27)(H,25,28)(H2,24,26,29,31).
What are the key properties of 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide?
5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide has a molecular weight of 501.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 4503366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).