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

C23H16N4O6S — CID 4042858

IUPACN-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(Nc1cccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1)c1ccco1
InChIInChI=1S/C23H16N4O6S/c28-21(19-8-3-11-32-19)24-15-5-2-6-16(13-15)25-23(34)26-22(29)20-10-9-18(33-20)14-4-1-7-17(12-14)27(30)31/h1-13H,(H,24,28)(H2,25,26,29,34)
InChIKeyXLTTUUFQSSHCHZ-UHFFFAOYSA-N
MW476.47 g/mol
LogP4.83
Rot. Bonds6

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

N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 4042858) has the molecular formula C23H16N4O6S and a molecular weight of 476.47 g/mol. Its IUPAC name is N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID4042858
Molecular FormulaC23H16N4O6S
Molecular Weight476.47 g/mol
Exact Mass476.08
IUPAC NameN-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(Nc1cccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1)c1ccco1
InChIInChI=1S/C23H16N4O6S/c28-21(19-8-3-11-32-19)24-15-5-2-6-16(13-15)25-23(34)26-22(29)20-10-9-18(33-20)14-4-1-7-17(12-14)27(30)31/h1-13H,(H,24,28)(H2,25,26,29,34)
InChIKeyXLTTUUFQSSHCHZ-UHFFFAOYSA-N
XLogP4.83
TPSA139.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 54.83
H-Bond Donors ≤ 53
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
5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3567710
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-anilinophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 90448753
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
dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 3530867
5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide
CID 5028502
N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3593536
N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 28670712
5-(2,3-dichlorophenyl)-N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 1395615

Frequently Asked Questions

What is the IUPAC name of N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 4042858) is N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is O=C(Nc1cccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1)c1ccco1.
What is the InChIKey of N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is XLTTUUFQSSHCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O6S/c28-21(19-8-3-11-32-19)24-15-5-2-6-16(13-15)25-23(34)26-22(29)20-10-9-18(33-20)14-4-1-7-17(12-14)27(30)31/h1-13H,(H,24,28)(H2,25,26,29,34).
What are the key properties of N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 476.47 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 4042858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).