N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide

C12H15N3O4S — CID 17100127

IUPACN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C12H15N3O4S/c1-12(2,3)10(17)14-11(20)13-8-6-7(15(18)19)4-5-9(8)16/h4-6,16H,1-3H3,(H2,13,14,17,20)
InChIKeyBAYNYTRCAUYHDN-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.16
Rot. Bonds2

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

N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 17100127) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide
PubChem CID17100127
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC NameN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C12H15N3O4S/c1-12(2,3)10(17)14-11(20)13-8-6-7(15(18)19)4-5-9(8)16/h4-6,16H,1-3H3,(H2,13,14,17,20)
InChIKeyBAYNYTRCAUYHDN-UHFFFAOYSA-N
XLogP2.16
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.16
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

2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide
CID 107744863
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide
CID 17104146
4-(2,2-dimethylpropanoylamino)-N-(2-hydroxy-5-nitrophenyl)benzamide
CID 3323180
methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate
CID 17175537
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 4631697
ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3510343
N-(2-hydroxy-5-nitrophenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 5069648
2-amino-2-ethyl-N-(2-hydroxy-5-nitrophenyl)butanamide
CID 107744593
1-(2-hydroxy-5-nitrophenyl)-3-(2-methylprop-2-enyl)thiourea
CID 8684640
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
CID 4629121
N-(2-hydroxy-5-nitrophenyl)cyclopentanecarboxamide
CID 103602349

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide (CID 17100127) is N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide?
The InChIKey is BAYNYTRCAUYHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-12(2,3)10(17)14-11(20)13-8-6-7(15(18)19)4-5-9(8)16/h4-6,16H,1-3H3,(H2,13,14,17,20).
What are the key properties of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide?
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 297.34 g/mol, XLogP of 2.16, 2 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 17100127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).