5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide

C21H19N3O4S — CID 3668671

IUPAC5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc([N+](=O)[O-])c3C)o2)cc1C
InChIInChI=1S/C21H19N3O4S/c1-12-7-8-15(11-13(12)2)18-9-10-19(28-18)20(25)23-21(29)22-16-5-4-6-17(14(16)3)24(26)27/h4-11H,1-3H3,(H2,22,23,25,29)
InChIKeyKMMUEJPYRBPJGL-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.91
Rot. Bonds4

About 5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide

5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 3668671) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide
PubChem CID3668671
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc([N+](=O)[O-])c3C)o2)cc1C
InChIInChI=1S/C21H19N3O4S/c1-12-7-8-15(11-13(12)2)18-9-10-19(28-18)20(25)23-21(29)22-16-5-4-6-17(14(16)3)24(26)27/h4-11H,1-3H3,(H2,22,23,25,29)
InChIKeyKMMUEJPYRBPJGL-UHFFFAOYSA-N
XLogP4.91
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.91
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

5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 5097661
N-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3938599
3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid
CID 22778933
5-(3,4-dimethylphenyl)-N-[(3-fluorophenyl)carbamothioyl]furan-2-carboxamide
CID 3450386
3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 5021746
N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3511927
N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3913723
3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 5172590
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide
CID 916526
N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 22778434
N-[(3-chloro-4-methylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5174614
3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 17099522

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide (CID 3668671) is 5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc([N+](=O)[O-])c3C)o2)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is KMMUEJPYRBPJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-12-7-8-15(11-13(12)2)18-9-10-19(28-18)20(25)23-21(29)22-16-5-4-6-17(14(16)3)24(26)27/h4-11H,1-3H3,(H2,22,23,25,29).
What are the key properties of 5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide?
5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 3668671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).