5-[2-bromo-4-(pentanoylcarbamothioylamino)phenyl]furan-2-carboxylic acid

C17H17BrN2O4S — CID 91687877

IUPAC5-[2-bromo-4-(pentanoylcarbamothioylamino)phenyl]furan-2-carboxylic acid
SMILESCCCCC(=O)NC(=S)Nc1ccc(-c2ccc(C(=O)O)o2)c(Br)c1
InChIInChI=1S/C17H17BrN2O4S/c1-2-3-4-15(21)20-17(25)19-10-5-6-11(12(18)9-10)13-7-8-14(24-13)16(22)23/h5-9H,2-4H2,1H3,(H,22,23)(H2,19,20,21,25)
InChIKeyFXRWHISXUMRHIK-UHFFFAOYSA-N
MW425.30 g/mol
LogP4.41
Rot. Bonds6

About 5-[2-bromo-4-(pentanoylcarbamothioylamino)phenyl]furan-2-carboxylic acid

5-[2-bromo-4-(pentanoylcarbamothioylamino)phenyl]furan-2-carboxylic acid (PubChem CID 91687877) has the molecular formula C17H17BrN2O4S and a molecular weight of 425.30 g/mol. Its IUPAC name is 5-[2-bromo-4-(pentanoylcarbamothioylamino)phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-bromo-4-(pentanoylcarbamothioylamino)phenyl]furan-2-carboxylic acid
PubChem CID91687877
Molecular FormulaC17H17BrN2O4S
Molecular Weight425.30 g/mol
Exact Mass424.01
IUPAC Name5-[2-bromo-4-(pentanoylcarbamothioylamino)phenyl]furan-2-carboxylic acid
SMILESCCCCC(=O)NC(=S)Nc1ccc(-c2ccc(C(=O)O)o2)c(Br)c1
InChIInChI=1S/C17H17BrN2O4S/c1-2-3-4-15(21)20-17(25)19-10-5-6-11(12(18)9-10)13-7-8-14(24-13)16(22)23/h5-9H,2-4H2,1H3,(H,22,23)(H2,19,20,21,25)
InChIKeyFXRWHISXUMRHIK-UHFFFAOYSA-N
XLogP4.41
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(hexanoylcarbamothioylamino)-2-methylphenyl]furan-2-carboxylic acid
CID 91687880
5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688408
5-[2-(hexanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid
CID 91687758
N-[(2-methyl-1,3-dioxoisoindol-5-yl)carbamothioyl]hexanamide
CID 5204530
5-[2-bromo-4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid
CID 91688551
5-[4-methoxy-2-(pentanoylamino)phenyl]furan-2-carboxylic acid
CID 91687935
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
N-[(4-bromophenyl)carbamothioyl]decanamide
CID 4599509
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide
CID 137156665
5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17109713

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-4-(pentanoylcarbamothioylamino)phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-bromo-4-(pentanoylcarbamothioylamino)phenyl]furan-2-carboxylic acid (CID 91687877) is 5-[2-bromo-4-(pentanoylcarbamothioylamino)phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-bromo-4-(pentanoylcarbamothioylamino)phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-bromo-4-(pentanoylcarbamothioylamino)phenyl]furan-2-carboxylic acid is CCCCC(=O)NC(=S)Nc1ccc(-c2ccc(C(=O)O)o2)c(Br)c1.
What is the InChIKey of 5-[2-bromo-4-(pentanoylcarbamothioylamino)phenyl]furan-2-carboxylic acid?
The InChIKey is FXRWHISXUMRHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4S/c1-2-3-4-15(21)20-17(25)19-10-5-6-11(12(18)9-10)13-7-8-14(24-13)16(22)23/h5-9H,2-4H2,1H3,(H,22,23)(H2,19,20,21,25).
What are the key properties of 5-[2-bromo-4-(pentanoylcarbamothioylamino)phenyl]furan-2-carboxylic acid?
5-[2-bromo-4-(pentanoylcarbamothioylamino)phenyl]furan-2-carboxylic acid has a molecular weight of 425.30 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-4-(pentanoylcarbamothioylamino)phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 91687877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).