5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide

C20H15BrN2O4S — CID 17109790

IUPAC5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C20H15BrN2O4S/c21-13-3-1-12(2-4-13)15-7-8-17(27-15)19(24)23-20(28)22-14-5-6-16-18(11-14)26-10-9-25-16/h1-8,11H,9-10H2,(H2,22,23,24,28)
InChIKeyZXXRJDNRIQKNEF-UHFFFAOYSA-N
MW459.32 g/mol
LogP4.61
Rot. Bonds3

About 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide

5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide (PubChem CID 17109790) has the molecular formula C20H15BrN2O4S and a molecular weight of 459.32 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide
PubChem CID17109790
Molecular FormulaC20H15BrN2O4S
Molecular Weight459.32 g/mol
Exact Mass457.99
IUPAC Name5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C20H15BrN2O4S/c21-13-3-1-12(2-4-13)15-7-8-17(27-15)19(24)23-20(28)22-14-5-6-16-18(11-14)26-10-9-25-16/h1-8,11H,9-10H2,(H2,22,23,24,28)
InChIKeyZXXRJDNRIQKNEF-UHFFFAOYSA-N
XLogP4.61
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-bromophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115593
N-(anilinocarbamothioyl)-5-(4-bromophenyl)furan-2-carboxamide
CID 3897554
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
N-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)furan-2-carboxamide
CID 27648507
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
CID 5118342
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide
CID 888685
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
CID 17316302
N-[(3-bromophenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17103816
5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 21215397
5-(4-bromophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 137066939
5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
CID 137066986
5-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)furan-2-carboxamide
CID 2275315

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide (CID 17109790) is 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide?
The InChIKey is ZXXRJDNRIQKNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O4S/c21-13-3-1-12(2-4-13)15-7-8-17(27-15)19(24)23-20(28)22-14-5-6-16-18(11-14)26-10-9-25-16/h1-8,11H,9-10H2,(H2,22,23,24,28).
What are the key properties of 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide?
5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide has a molecular weight of 459.32 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide is sourced from PubChem (CID 17109790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).