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

C14H11N3O4S — CID 3564566

IUPACN-[(2-hydroxy-4-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)c1ccccc1
InChIInChI=1S/C14H11N3O4S/c18-12-8-10(17(20)21)6-7-11(12)15-14(22)16-13(19)9-4-2-1-3-5-9/h1-8,18H,(H2,15,16,19,22)
InChIKeyKTHKNTXDSYSCOS-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.43
Rot. Bonds3

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

N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]benzamide (PubChem CID 3564566) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(2-hydroxy-4-nitrophenyl)carbamothioyl]benzamide
PubChem CID3564566
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC NameN-[(2-hydroxy-4-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)c1ccccc1
InChIInChI=1S/C14H11N3O4S/c18-12-8-10(17(20)21)6-7-11(12)15-14(22)16-13(19)9-4-2-1-3-5-9/h1-8,18H,(H2,15,16,19,22)
InChIKeyKTHKNTXDSYSCOS-UHFFFAOYSA-N
XLogP2.43
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.43
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

1-Benzoyl-3-(2-hydroxy-phenyl)-urea
CID 1092635
3,5-dimethyl PIT-1
CID 4999938
2'-Hydroxy-4'-nitrobenzanilide
CID 3431797
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 5017187
N-(2-hydroxy-4-nitrophenyl)-N'-(2-ethylphenyl)urea
CID 21184795
Urea, 1-benzoyl-3-(o-hydroxyphenyl)-2-thio-
CID 872065
3-({[(2-Methoxy-4-nitrophenyl)amino]carbonothioyl}amino)benzoic acid
CID 2955331
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476420
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 4471765
4-chloro-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
CID 4627357
N-(2-hydroxy 4-nitrophenyl) N'-(2-methylphenyl)urea
CID 22011319
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-(trifluoromethyl)benzamide
CID 141486908

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]benzamide (CID 3564566) is N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)c1ccccc1.
What is the InChIKey of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is KTHKNTXDSYSCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c18-12-8-10(17(20)21)6-7-11(12)15-14(22)16-13(19)9-4-2-1-3-5-9/h1-8,18H,(H2,15,16,19,22).
What are the key properties of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]benzamide?
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 317.33 g/mol, XLogP of 2.43, 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]benzamide is sourced from PubChem (CID 3564566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).