5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide

C23H22N4O5S — CID 17109713

IUPAC5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C23H22N4O5S/c1-2-3-11-21(28)24-15-7-6-8-16(14-15)25-23(33)26-22(29)20-13-12-19(32-20)17-9-4-5-10-18(17)27(30)31/h4-10,12-14H,2-3,11H2,1H3,(H,24,28)(H2,25,26,29,33)
InChIKeyDJQSBKZETFFCRK-UHFFFAOYSA-N
MW466.52 g/mol
LogP5.11
Rot. Bonds8

About 5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide

5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17109713) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is 5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID17109713
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Name5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C23H22N4O5S/c1-2-3-11-21(28)24-15-7-6-8-16(14-15)25-23(33)26-22(29)20-13-12-19(32-20)17-9-4-5-10-18(17)27(30)31/h4-10,12-14H,2-3,11H2,1H3,(H,24,28)(H2,25,26,29,33)
InChIKeyDJQSBKZETFFCRK-UHFFFAOYSA-N
XLogP5.11
TPSA126.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 22778434
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17116419
5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide
CID 15680829
N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 3912520
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 4211299
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17316306
N-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 22776195
N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17115144
5-(2,5-dichlorophenyl)-N-[3-(pentanoylamino)phenyl]furan-2-carboxamide
CID 2002810
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17104813
N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17318331
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880

Frequently Asked Questions

What is the IUPAC name of 5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide (CID 17109713) is 5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide is CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1.
What is the InChIKey of 5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is DJQSBKZETFFCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-2-3-11-21(28)24-15-7-6-8-16(14-15)25-23(33)26-22(29)20-13-12-19(32-20)17-9-4-5-10-18(17)27(30)31/h4-10,12-14H,2-3,11H2,1H3,(H,24,28)(H2,25,26,29,33).
What are the key properties of 5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 466.52 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17109713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).