5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide

C21H19N3O4S — CID 5028502

IUPAC5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide
SMILESCC(C)c1ccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C21H19N3O4S/c1-13(2)14-6-8-16(9-7-14)22-21(29)23-20(25)19-11-10-18(28-19)15-4-3-5-17(12-15)24(26)27/h3-13H,1-2H3,(H2,22,23,25,29)
InChIKeyGTJGUOXJQBTZJZ-UHFFFAOYSA-N
MW409.47 g/mol
LogP5.11
Rot. Bonds5

About 5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide

5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 5028502) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide
PubChem CID5028502
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide
SMILESCC(C)c1ccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C21H19N3O4S/c1-13(2)14-6-8-16(9-7-14)22-21(29)23-20(25)19-11-10-18(28-19)15-4-3-5-17(12-15)24(26)27/h3-13H,1-2H3,(H2,22,23,25,29)
InChIKeyGTJGUOXJQBTZJZ-UHFFFAOYSA-N
XLogP5.11
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.47
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-chloro-4-methylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5174614
5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115620
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5219209
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3854248
N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3540948
dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 3530867
N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3593536
N-[[4-hydroxy-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 4536017
5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3567710
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17116425
N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 4042858
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 1423695

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide (CID 5028502) is 5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide is CC(C)c1ccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of 5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is GTJGUOXJQBTZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-13(2)14-6-8-16(9-7-14)22-21(29)23-20(25)19-11-10-18(28-19)15-4-3-5-17(12-15)24(26)27/h3-13H,1-2H3,(H2,22,23,25,29).
What are the key properties of 5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide?
5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 5028502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).