5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide

C18H10Br3N3O4S — CID 15680829

IUPAC5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1c(Br)cc(Br)cc1Br)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H10Br3N3O4S/c19-9-7-11(20)16(12(21)8-9)22-18(29)23-17(25)15-6-5-14(28-15)10-3-1-2-4-13(10)24(26)27/h1-8H,(H2,22,23,25,29)
InChIKeyHPQCFFLZGILHTA-UHFFFAOYSA-N
MW604.07 g/mol
LogP6.27
Rot. Bonds4

About 5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide

5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 15680829) has the molecular formula C18H10Br3N3O4S and a molecular weight of 604.07 g/mol. Its IUPAC name is 5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide
PubChem CID15680829
Molecular FormulaC18H10Br3N3O4S
Molecular Weight604.07 g/mol
Exact Mass600.79
IUPAC Name5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1c(Br)cc(Br)cc1Br)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H10Br3N3O4S/c19-9-7-11(20)16(12(21)8-9)22-18(29)23-17(25)15-6-5-14(28-15)10-3-1-2-4-13(10)24(26)27/h1-8H,(H2,22,23,25,29)
InChIKeyHPQCFFLZGILHTA-UHFFFAOYSA-N
XLogP6.27
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.07
LogP ≤ 56.27
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

N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17113464
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17104813
N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 22778434
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17318481
N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 3912520
5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17109713
N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17316683
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 4211299
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17116419
N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17318331
N-(4-acetamidophenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 17426635
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17316306

Frequently Asked Questions

What is the IUPAC name of 5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide (CID 15680829) is 5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1c(Br)cc(Br)cc1Br)c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is HPQCFFLZGILHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Br3N3O4S/c19-9-7-11(20)16(12(21)8-9)22-18(29)23-17(25)15-6-5-14(28-15)10-3-1-2-4-13(10)24(26)27/h1-8H,(H2,22,23,25,29).
What are the key properties of 5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide?
5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 604.07 g/mol, XLogP of 6.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 15680829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).