5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methylcarbamothioyl]furan-2-carboxamide

C17H18BrN3O4S — CID 139541329

IUPAC5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methylcarbamothioyl]furan-2-carboxamide
SMILESCc1ccc(OCC(=O)NCNC(=S)NC(=O)c2ccc(Br)o2)c(C)c1
InChIInChI=1S/C17H18BrN3O4S/c1-10-3-4-12(11(2)7-10)24-8-15(22)19-9-20-17(26)21-16(23)13-5-6-14(18)25-13/h3-7H,8-9H2,1-2H3,(H,19,22)(H2,20,21,23,26)
InChIKeyNIUALVQDYOWAPZ-UHFFFAOYSA-N
MW440.32 g/mol
LogP2.42
Rot. Bonds6

About 5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methylcarbamothioyl]furan-2-carboxamide

5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methylcarbamothioyl]furan-2-carboxamide (PubChem CID 139541329) has the molecular formula C17H18BrN3O4S and a molecular weight of 440.32 g/mol. Its IUPAC name is 5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methylcarbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methylcarbamothioyl]furan-2-carboxamide
PubChem CID139541329
Molecular FormulaC17H18BrN3O4S
Molecular Weight440.32 g/mol
Exact Mass439.02
IUPAC Name5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methylcarbamothioyl]furan-2-carboxamide
SMILESCc1ccc(OCC(=O)NCNC(=S)NC(=O)c2ccc(Br)o2)c(C)c1
InChIInChI=1S/C17H18BrN3O4S/c1-10-3-4-12(11(2)7-10)24-8-15(22)19-9-20-17(26)21-16(23)13-5-6-14(18)25-13/h3-7H,8-9H2,1-2H3,(H,19,22)(H2,20,21,23,26)
InChIKeyNIUALVQDYOWAPZ-UHFFFAOYSA-N
XLogP2.42
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide
CID 4503360
5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide
CID 4926419
2-(2,4-dimethylphenoxy)-N-ethylacetamide
CID 965411
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922707
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 17074115
2-(2,4-dimethylphenoxy)-N-methylacetamide
CID 965410
N-(cyanomethyl)-2-(2,4-dimethylphenoxy)acetamide
CID 62399924
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]acetate
CID 7275245
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343147
5-bromo-N-[(2-methoxy-5-methylphenyl)methyl]furan-2-carboxamide
CID 32858696
5-bromo-N-[2-(4-methoxy-3-methylphenyl)ethyl]furan-2-carboxamide
CID 110795131
N-[2-(4-aminophenyl)ethyl]-2-(2,4-dimethylphenoxy)acetamide;hydrochloride
CID 119548927

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methylcarbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methylcarbamothioyl]furan-2-carboxamide (CID 139541329) is 5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methylcarbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methylcarbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methylcarbamothioyl]furan-2-carboxamide is Cc1ccc(OCC(=O)NCNC(=S)NC(=O)c2ccc(Br)o2)c(C)c1.
What is the InChIKey of 5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methylcarbamothioyl]furan-2-carboxamide?
The InChIKey is NIUALVQDYOWAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O4S/c1-10-3-4-12(11(2)7-10)24-8-15(22)19-9-20-17(26)21-16(23)13-5-6-14(18)25-13/h3-7H,8-9H2,1-2H3,(H,19,22)(H2,20,21,23,26).
What are the key properties of 5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methylcarbamothioyl]furan-2-carboxamide?
5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methylcarbamothioyl]furan-2-carboxamide has a molecular weight of 440.32 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methylcarbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 139541329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).