N-[(4-nitrophenyl)carbamothioyl]-2-[(3R,5R)-2-oxo-5-(propan-2-yloxymethyl)oxolan-3-yl]acetamide

C17H21N3O6S — CID 7300051

IUPACN-[(4-nitrophenyl)carbamothioyl]-2-[(3R,5R)-2-oxo-5-(propan-2-yloxymethyl)oxolan-3-yl]acetamide
SMILESCC(C)OC[C@H]1C[C@H](CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C17H21N3O6S/c1-10(2)25-9-14-7-11(16(22)26-14)8-15(21)19-17(27)18-12-3-5-13(6-4-12)20(23)24/h3-6,10-11,14H,7-9H2,1-2H3,(H2,18,19,21,27)/t11-,14-/m1/s1
InChIKeyURBXFLYNHRQGGU-BXUZGUMPSA-N
MW395.44 g/mol
LogP2.15
Rot. Bonds7

About N-[(4-nitrophenyl)carbamothioyl]-2-[(3R,5R)-2-oxo-5-(propan-2-yloxymethyl)oxolan-3-yl]acetamide

N-[(4-nitrophenyl)carbamothioyl]-2-[(3R,5R)-2-oxo-5-(propan-2-yloxymethyl)oxolan-3-yl]acetamide (PubChem CID 7300051) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[(4-nitrophenyl)carbamothioyl]-2-[(3R,5R)-2-oxo-5-(propan-2-yloxymethyl)oxolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-nitrophenyl)carbamothioyl]-2-[(3R,5R)-2-oxo-5-(propan-2-yloxymethyl)oxolan-3-yl]acetamide
PubChem CID7300051
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC NameN-[(4-nitrophenyl)carbamothioyl]-2-[(3R,5R)-2-oxo-5-(propan-2-yloxymethyl)oxolan-3-yl]acetamide
SMILESCC(C)OC[C@H]1C[C@H](CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C17H21N3O6S/c1-10(2)25-9-14-7-11(16(22)26-14)8-15(21)19-17(27)18-12-3-5-13(6-4-12)20(23)24/h3-6,10-11,14H,7-9H2,1-2H3,(H2,18,19,21,27)/t11-,14-/m1/s1
InChIKeyURBXFLYNHRQGGU-BXUZGUMPSA-N
XLogP2.15
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

N-(4-nitrophenyl)-2-(2-oxo-5-pentyloxolan-3-yl)acetamide
CID 3648665
2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)acetamide
CID 7102132
N-[(4-nitrophenyl)carbamothioyl]butanamide
CID 3383116
3-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)propanamide
CID 7374254
2-(4-methoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 2947308
2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
N-[(4-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 19188289
2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5207866
2-(2-methoxyphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 3321407
N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924453
2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5241566
N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 3335172

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)carbamothioyl]-2-[(3R,5R)-2-oxo-5-(propan-2-yloxymethyl)oxolan-3-yl]acetamide?
The IUPAC name of N-[(4-nitrophenyl)carbamothioyl]-2-[(3R,5R)-2-oxo-5-(propan-2-yloxymethyl)oxolan-3-yl]acetamide (CID 7300051) is N-[(4-nitrophenyl)carbamothioyl]-2-[(3R,5R)-2-oxo-5-(propan-2-yloxymethyl)oxolan-3-yl]acetamide.
What is the SMILES notation for N-[(4-nitrophenyl)carbamothioyl]-2-[(3R,5R)-2-oxo-5-(propan-2-yloxymethyl)oxolan-3-yl]acetamide?
The canonical SMILES for N-[(4-nitrophenyl)carbamothioyl]-2-[(3R,5R)-2-oxo-5-(propan-2-yloxymethyl)oxolan-3-yl]acetamide is CC(C)OC[C@H]1C[C@H](CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1.
What is the InChIKey of N-[(4-nitrophenyl)carbamothioyl]-2-[(3R,5R)-2-oxo-5-(propan-2-yloxymethyl)oxolan-3-yl]acetamide?
The InChIKey is URBXFLYNHRQGGU-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-10(2)25-9-14-7-11(16(22)26-14)8-15(21)19-17(27)18-12-3-5-13(6-4-12)20(23)24/h3-6,10-11,14H,7-9H2,1-2H3,(H2,18,19,21,27)/t11-,14-/m1/s1.
What are the key properties of N-[(4-nitrophenyl)carbamothioyl]-2-[(3R,5R)-2-oxo-5-(propan-2-yloxymethyl)oxolan-3-yl]acetamide?
N-[(4-nitrophenyl)carbamothioyl]-2-[(3R,5R)-2-oxo-5-(propan-2-yloxymethyl)oxolan-3-yl]acetamide has a molecular weight of 395.44 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)carbamothioyl]-2-[(3R,5R)-2-oxo-5-(propan-2-yloxymethyl)oxolan-3-yl]acetamide is sourced from PubChem (CID 7300051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).