N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide

C14H10N4O6S — CID 3476420

IUPACN-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N4O6S/c19-12-7-10(18(23)24)5-6-11(12)15-14(25)16-13(20)8-1-3-9(4-2-8)17(21)22/h1-7,19H,(H2,15,16,20,25)
InChIKeyIEZFSMIWEFOJSW-UHFFFAOYSA-N
MW362.32 g/mol
LogP2.34
Rot. Bonds4

About N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide

N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide (PubChem CID 3476420) has the molecular formula C14H10N4O6S and a molecular weight of 362.32 g/mol. Its IUPAC name is N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide
PubChem CID3476420
Molecular FormulaC14H10N4O6S
Molecular Weight362.32 g/mol
Exact Mass362.03
IUPAC NameN-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N4O6S/c19-12-7-10(18(23)24)5-6-11(12)15-14(25)16-13(20)8-1-3-9(4-2-8)17(21)22/h1-7,19H,(H2,15,16,20,25)
InChIKeyIEZFSMIWEFOJSW-UHFFFAOYSA-N
XLogP2.34
TPSA147.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide (CID 3476420) is N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide is O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide?
The InChIKey is IEZFSMIWEFOJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O6S/c19-12-7-10(18(23)24)5-6-11(12)15-14(25)16-13(20)8-1-3-9(4-2-8)17(21)22/h1-7,19H,(H2,15,16,20,25).
What are the key properties of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide?
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide has a molecular weight of 362.32 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 3476420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).