N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-(trifluoromethyl)benzamide

C15H10F3N3O4S — CID 141486908

IUPACN-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10F3N3O4S/c16-15(17,18)9-3-1-8(2-4-9)13(23)20-14(26)19-11-6-5-10(21(24)25)7-12(11)22/h1-7,22H,(H2,19,20,23,26)
InChIKeyKAUUBTVVHHYSEN-UHFFFAOYSA-N
MW385.32 g/mol
LogP3.45
Rot. Bonds3

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

N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-(trifluoromethyl)benzamide (PubChem CID 141486908) has the molecular formula C15H10F3N3O4S and a molecular weight of 385.32 g/mol. Its IUPAC name is N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-(trifluoromethyl)benzamide
PubChem CID141486908
Molecular FormulaC15H10F3N3O4S
Molecular Weight385.32 g/mol
Exact Mass385.03
IUPAC NameN-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10F3N3O4S/c16-15(17,18)9-3-1-8(2-4-9)13(23)20-14(26)19-11-6-5-10(21(24)25)7-12(11)22/h1-7,22H,(H2,19,20,23,26)
InChIKeyKAUUBTVVHHYSEN-UHFFFAOYSA-N
XLogP3.45
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 53.45
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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Related Compounds

3,5-dimethyl PIT-1
CID 4999938
2'-Hydroxy-4'-nitrobenzanilide
CID 3431797
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 5017187
Urea, 1-benzoyl-3-(o-hydroxyphenyl)-2-thio-
CID 872065
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476420
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 4471765
4-tert-butyl-N-(2-hydroxy-4-nitro-phenyl)benzamide
CID 9324904
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-phenylbenzamide
CID 4470275
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
CID 4471448
2-hydroxy-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 15717694
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]benzamide
CID 3564566
N-(2-hydroxy-4-nitrophenyl){4-[N-(2-hydroxy-4-nitrophenyl)carbamoyl]phenyl}car boxamide
CID 11453419

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-(trifluoromethyl)benzamide (CID 141486908) is N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-(trifluoromethyl)benzamide is O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-(trifluoromethyl)benzamide?
The InChIKey is KAUUBTVVHHYSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O4S/c16-15(17,18)9-3-1-8(2-4-9)13(23)20-14(26)19-11-6-5-10(21(24)25)7-12(11)22/h1-7,22H,(H2,19,20,23,26).
What are the key properties of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-(trifluoromethyl)benzamide?
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-(trifluoromethyl)benzamide has a molecular weight of 385.32 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 141486908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).