5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide

C14H10Br2ClN3O4S — CID 4926419

IUPAC5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide
SMILESO=C(COc1ccc(Cl)cc1Br)NNC(=S)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C14H10Br2ClN3O4S/c15-8-5-7(17)1-2-9(8)23-6-12(21)19-20-14(25)18-13(22)10-3-4-11(16)24-10/h1-5H,6H2,(H,19,21)(H2,18,20,22,25)
InChIKeyZIOVLKYAEYFXBY-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.17
Rot. Bonds4

About 5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide

5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide (PubChem CID 4926419) has the molecular formula C14H10Br2ClN3O4S and a molecular weight of 511.58 g/mol. Its IUPAC name is 5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide
PubChem CID4926419
Molecular FormulaC14H10Br2ClN3O4S
Molecular Weight511.58 g/mol
Exact Mass508.84
IUPAC Name5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide
SMILESO=C(COc1ccc(Cl)cc1Br)NNC(=S)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C14H10Br2ClN3O4S/c15-8-5-7(17)1-2-9(8)23-6-12(21)19-20-14(25)18-13(22)10-3-4-11(16)24-10/h1-5H,6H2,(H,19,21)(H2,18,20,22,25)
InChIKeyZIOVLKYAEYFXBY-UHFFFAOYSA-N
XLogP3.17
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.17
H-Bond Donors ≤ 53
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'-[2-(2-bromo-4-chlorophenoxy)acetyl]furan-2-carbohydrazide
CID 4926231
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide
CID 4926378
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide
CID 4926464
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3499300
5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide
CID 4503360
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949414
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046013
2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3508978
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 4778882
(E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6232718
5-bromo-N-[3-[[2-(2,4-dichlorophenoxy)acetyl]amino]phenyl]furan-2-carboxamide
CID 4873374
2-(2-bromo-4-chlorophenoxy)-N'-[2-(2-chlorophenoxy)acetyl]acetohydrazide
CID 5229550

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide (CID 4926419) is 5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide is O=C(COc1ccc(Cl)cc1Br)NNC(=S)NC(=O)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide?
The InChIKey is ZIOVLKYAEYFXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2ClN3O4S/c15-8-5-7(17)1-2-9(8)23-6-12(21)19-20-14(25)18-13(22)10-3-4-11(16)24-10/h1-5H,6H2,(H,19,21)(H2,18,20,22,25).
What are the key properties of 5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide?
5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 4926419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).