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

C18H12N4O6S — CID 3567710

IUPAC5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H12N4O6S/c23-17(20-18(29)19-12-2-1-3-14(10-12)22(26)27)16-9-8-15(28-16)11-4-6-13(7-5-11)21(24)25/h1-10H,(H2,19,20,23,29)
InChIKeyUOHYFGPQMGNOFS-UHFFFAOYSA-N
MW412.38 g/mol
LogP3.89
Rot. Bonds5

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

5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 3567710) has the molecular formula C18H12N4O6S and a molecular weight of 412.38 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
PubChem CID3567710
Molecular FormulaC18H12N4O6S
Molecular Weight412.38 g/mol
Exact Mass412.05
IUPAC Name5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H12N4O6S/c23-17(20-18(29)19-12-2-1-3-14(10-12)22(26)27)16-9-8-15(28-16)11-4-6-13(7-5-11)21(24)25/h1-10H,(H2,19,20,23,29)
InChIKeyUOHYFGPQMGNOFS-UHFFFAOYSA-N
XLogP3.89
TPSA140.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3540948
N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 4042858
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-chloro-4-methylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5174614
5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide
CID 5028502
dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 3530867
N-(3-chlorophenyl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 773409
N-(3-benzamidophenyl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 3127976
N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide
CID 11495843
N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3593536

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide (CID 3567710) is 5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is UOHYFGPQMGNOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O6S/c23-17(20-18(29)19-12-2-1-3-14(10-12)22(26)27)16-9-8-15(28-16)11-4-6-13(7-5-11)21(24)25/h1-10H,(H2,19,20,23,29).
What are the key properties of 5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide?
5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 412.38 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 3567710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).