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

C14H17N3O4S — CID 5017187

IUPACN-[(2-hydroxy-4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)C1CCCCC1
InChIInChI=1S/C14H17N3O4S/c18-12-8-10(17(20)21)6-7-11(12)15-14(22)16-13(19)9-4-2-1-3-5-9/h6-9,18H,1-5H2,(H2,15,16,19,22)
InChIKeyXLJYPSVQUIAXLX-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.69
Rot. Bonds3

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

N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide (PubChem CID 5017187) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
PubChem CID5017187
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC NameN-[(2-hydroxy-4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)C1CCCCC1
InChIInChI=1S/C14H17N3O4S/c18-12-8-10(17(20)21)6-7-11(12)15-14(22)16-13(19)9-4-2-1-3-5-9/h6-9,18H,1-5H2,(H2,15,16,19,22)
InChIKeyXLJYPSVQUIAXLX-UHFFFAOYSA-N
XLogP2.69
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.69
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-(2-Hydroxy-4-nitrophenyl)-3-phenylurea
CID 3618472
2'-Hydroxy-4'-nitrobenzanilide
CID 3431797
1-(2-Hydroxy-4-nitrophenyl)-3-(2-propan-2-ylphenyl)urea
CID 21184765
N-(2-hydroxy-4-nitrophenyl)-N'-(2-ethylphenyl)urea
CID 21184795
1-(2-Hydroxy-4-nitrophenyl)-3-(2-propylphenyl)urea
CID 46196416
1-(2-Hydroxy-4-nitrophenyl)-3-[2-(2-methylpropyl)phenyl]urea
CID 46226874
N-[(3-hydroxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 2420739
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476420
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 4471765
1-(2-Hydroxy-4-nitrophenyl)-3-(4-propylphenyl)urea
CID 21184782
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]cyclohexanecarboxamide?
The IUPAC name of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide (CID 5017187) is N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide is O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)C1CCCCC1.
What is the InChIKey of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide?
The InChIKey is XLJYPSVQUIAXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c18-12-8-10(17(20)21)6-7-11(12)15-14(22)16-13(19)9-4-2-1-3-5-9/h6-9,18H,1-5H2,(H2,15,16,19,22).
What are the key properties of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide?
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide has a molecular weight of 323.37 g/mol, XLogP of 2.69, 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]cyclohexanecarboxamide is sourced from PubChem (CID 5017187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).