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

C20H15N3O5S — CID 3540948

IUPACN-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCC(=O)c1cccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1
InChIInChI=1S/C20H15N3O5S/c1-12(24)13-4-2-6-15(10-13)21-20(29)22-19(25)18-9-8-17(28-18)14-5-3-7-16(11-14)23(26)27/h2-11H,1H3,(H2,21,22,25,29)
InChIKeyLUHJIJUMSQDYDR-UHFFFAOYSA-N
MW409.42 g/mol
LogP4.18
Rot. Bonds5

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

N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 3540948) has the molecular formula C20H15N3O5S and a molecular weight of 409.42 g/mol. Its IUPAC name is N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID3540948
Molecular FormulaC20H15N3O5S
Molecular Weight409.42 g/mol
Exact Mass409.07
IUPAC NameN-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCC(=O)c1cccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1
InChIInChI=1S/C20H15N3O5S/c1-12(24)13-4-2-6-15(10-13)21-20(29)22-19(25)18-9-8-17(28-18)14-5-3-7-16(11-14)23(26)27/h2-11H,1H3,(H2,21,22,25,29)
InChIKeyLUHJIJUMSQDYDR-UHFFFAOYSA-N
XLogP4.18
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 54.18
H-Bond Donors ≤ 52
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

dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 3530867
5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3567710
N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 4042858
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
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
5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115620
N-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5029064
N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3593536
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5019209
N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3407771

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 3540948) is N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1.
What is the InChIKey of N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is LUHJIJUMSQDYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5S/c1-12(24)13-4-2-6-15(10-13)21-20(29)22-19(25)18-9-8-17(28-18)14-5-3-7-16(11-14)23(26)27/h2-11H,1H3,(H2,21,22,25,29).
What are the key properties of N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 3540948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).