N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-4-fluorobenzamide

C14H9ClFN3O4S — CID 4202308

IUPACN-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-4-fluorobenzamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])cc(Cl)c1O)c1ccc(F)cc1
InChIInChI=1S/C14H9ClFN3O4S/c15-10-5-9(19(22)23)6-11(12(10)20)17-14(24)18-13(21)7-1-3-8(16)4-2-7/h1-6,20H,(H2,17,18,21,24)
InChIKeyHGFKEZHVIBRCLU-UHFFFAOYSA-N
MW369.76 g/mol
LogP3.22
Rot. Bonds3

About N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-4-fluorobenzamide

N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-4-fluorobenzamide (PubChem CID 4202308) has the molecular formula C14H9ClFN3O4S and a molecular weight of 369.76 g/mol. Its IUPAC name is N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-4-fluorobenzamide
PubChem CID4202308
Molecular FormulaC14H9ClFN3O4S
Molecular Weight369.76 g/mol
Exact Mass369.00
IUPAC NameN-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-4-fluorobenzamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])cc(Cl)c1O)c1ccc(F)cc1
InChIInChI=1S/C14H9ClFN3O4S/c15-10-5-9(19(22)23)6-11(12(10)20)17-14(24)18-13(21)7-1-3-8(16)4-2-7/h1-6,20H,(H2,17,18,21,24)
InChIKeyHGFKEZHVIBRCLU-UHFFFAOYSA-N
XLogP3.22
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 53.22
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-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-4-fluorobenzamide?
The IUPAC name of N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-4-fluorobenzamide (CID 4202308) is N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-4-fluorobenzamide is O=C(NC(=S)Nc1cc([N+](=O)[O-])cc(Cl)c1O)c1ccc(F)cc1.
What is the InChIKey of N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-4-fluorobenzamide?
The InChIKey is HGFKEZHVIBRCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3O4S/c15-10-5-9(19(22)23)6-11(12(10)20)17-14(24)18-13(21)7-1-3-8(16)4-2-7/h1-6,20H,(H2,17,18,21,24).
What are the key properties of N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-4-fluorobenzamide?
N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-4-fluorobenzamide has a molecular weight of 369.76 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-4-fluorobenzamide is sourced from PubChem (CID 4202308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).