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

C19H14N4O6S — CID 22778434

IUPACN-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14N4O6S/c1-11-6-7-13(15(10-11)23(27)28)20-19(30)21-18(24)17-9-8-16(29-17)12-4-2-3-5-14(12)22(25)26/h2-10H,1H3,(H2,20,21,24,30)
InChIKeyNSJAKLAHUKWHBJ-UHFFFAOYSA-N
MW426.41 g/mol
LogP4.20
Rot. Bonds5

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

N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 22778434) has the molecular formula C19H14N4O6S and a molecular weight of 426.41 g/mol. Its IUPAC name is N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
PubChem CID22778434
Molecular FormulaC19H14N4O6S
Molecular Weight426.41 g/mol
Exact Mass426.06
IUPAC NameN-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14N4O6S/c1-11-6-7-13(15(10-11)23(27)28)20-19(30)21-18(24)17-9-8-16(29-17)12-4-2-3-5-14(12)22(25)26/h2-10H,1H3,(H2,20,21,24,30)
InChIKeyNSJAKLAHUKWHBJ-UHFFFAOYSA-N
XLogP4.20
TPSA140.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 54.20
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-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17104813
5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide
CID 15680829
N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 3912520
N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17115144
5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17109713
N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17113464
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 4211299
5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115728
4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2893548
N-(2,4-difluorophenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 801149
N-(4-acetamidophenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 17426635
5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3668671

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 22778434) is N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is Cc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The InChIKey is NSJAKLAHUKWHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O6S/c1-11-6-7-13(15(10-11)23(27)28)20-19(30)21-18(24)17-9-8-16(29-17)12-4-2-3-5-14(12)22(25)26/h2-10H,1H3,(H2,20,21,24,30).
What are the key properties of N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 426.41 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 22778434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).