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

C15H14BrN3O4S — CID 4503360

IUPAC5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C15H14BrN3O4S/c1-9-2-4-10(5-3-9)22-8-13(20)18-19-15(24)17-14(21)11-6-7-12(16)23-11/h2-7H,8H2,1H3,(H,18,20)(H2,17,19,21,24)
InChIKeyDBFWVSMDDBUSCT-UHFFFAOYSA-N
MW412.27 g/mol
LogP2.07
Rot. Bonds4

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

5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide (PubChem CID 4503360) has the molecular formula C15H14BrN3O4S and a molecular weight of 412.27 g/mol. Its IUPAC name is 5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide
PubChem CID4503360
Molecular FormulaC15H14BrN3O4S
Molecular Weight412.27 g/mol
Exact Mass410.99
IUPAC Name5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C15H14BrN3O4S/c1-9-2-4-10(5-3-9)22-8-13(20)18-19-15(24)17-14(21)11-6-7-12(16)23-11/h2-7H,8H2,1H3,(H,18,20)(H2,17,19,21,24)
InChIKeyDBFWVSMDDBUSCT-UHFFFAOYSA-N
XLogP2.07
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 52.07
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]amino]carbamothioyl]furan-2-carboxamide
CID 4926419
ethyl 4-[2-[2-(5-bromofuran-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 4932656
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966
5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methylcarbamothioyl]furan-2-carboxamide
CID 139541329
5-bromo-N-[2-(4-methylphenoxy)ethyl]furan-2-carboxamide
CID 18113432
2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3509342
5-(4-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide
CID 10884485
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578
2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4508285
2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17356180
2-(4-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7883797
[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 11020991

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide (CID 4503360) is 5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide is Cc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of 5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide?
The InChIKey is DBFWVSMDDBUSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O4S/c1-9-2-4-10(5-3-9)22-8-13(20)18-19-15(24)17-14(21)11-6-7-12(16)23-11/h2-7H,8H2,1H3,(H,18,20)(H2,17,19,21,24).
What are the key properties of 5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide?
5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide has a molecular weight of 412.27 g/mol, XLogP of 2.07, 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-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 4503360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).