N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]cyclopropanecarboxamide

C11H11N3O4S — CID 3875514

IUPACN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]cyclopropanecarboxamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)C1CC1
InChIInChI=1S/C11H11N3O4S/c15-9-4-3-7(14(17)18)5-8(9)12-11(19)13-10(16)6-1-2-6/h3-6,15H,1-2H2,(H2,12,13,16,19)
InChIKeyAQKPAGBYVUJUNN-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.52
Rot. Bonds3

About N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]cyclopropanecarboxamide

N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]cyclopropanecarboxamide (PubChem CID 3875514) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]cyclopropanecarboxamide
PubChem CID3875514
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC NameN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]cyclopropanecarboxamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)C1CC1
InChIInChI=1S/C11H11N3O4S/c15-9-4-3-7(14(17)18)5-8(9)12-11(19)13-10(16)6-1-2-6/h3-6,15H,1-2H2,(H2,12,13,16,19)
InChIKeyAQKPAGBYVUJUNN-UHFFFAOYSA-N
XLogP1.52
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-5-nitrophenyl)carbamothioyl]cyclopropanecarboxamide?
The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]cyclopropanecarboxamide (CID 3875514) is N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]cyclopropanecarboxamide is O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)C1CC1.
What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]cyclopropanecarboxamide?
The InChIKey is AQKPAGBYVUJUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c15-9-4-3-7(14(17)18)5-8(9)12-11(19)13-10(16)6-1-2-6/h3-6,15H,1-2H2,(H2,12,13,16,19).
What are the key properties of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]cyclopropanecarboxamide?
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]cyclopropanecarboxamide has a molecular weight of 281.29 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]cyclopropanecarboxamide is sourced from PubChem (CID 3875514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).