N-[(2-methoxy-5-nitrophenyl)carbamothioyl]acetamide

C10H11N3O4S — CID 974383

IUPACN-[(2-methoxy-5-nitrophenyl)carbamothioyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(C)=O
InChIInChI=1S/C10H11N3O4S/c1-6(14)11-10(18)12-8-5-7(13(15)16)3-4-9(8)17-2/h3-5H,1-2H3,(H2,11,12,14,18)
InChIKeyCHGZWYQWCWDKRU-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.44
Rot. Bonds3

About N-[(2-methoxy-5-nitrophenyl)carbamothioyl]acetamide

N-[(2-methoxy-5-nitrophenyl)carbamothioyl]acetamide (PubChem CID 974383) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is N-[(2-methoxy-5-nitrophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[(2-methoxy-5-nitrophenyl)carbamothioyl]acetamide
PubChem CID974383
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC NameN-[(2-methoxy-5-nitrophenyl)carbamothioyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(C)=O
InChIInChI=1S/C10H11N3O4S/c1-6(14)11-10(18)12-8-5-7(13(15)16)3-4-9(8)17-2/h3-5H,1-2H3,(H2,11,12,14,18)
InChIKeyCHGZWYQWCWDKRU-UHFFFAOYSA-N
XLogP1.44
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]acetamide?
The IUPAC name of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]acetamide (CID 974383) is N-[(2-methoxy-5-nitrophenyl)carbamothioyl]acetamide.
What is the SMILES notation for N-[(2-methoxy-5-nitrophenyl)carbamothioyl]acetamide?
The canonical SMILES for N-[(2-methoxy-5-nitrophenyl)carbamothioyl]acetamide is COc1ccc([N+](=O)[O-])cc1NC(=S)NC(C)=O.
What is the InChIKey of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]acetamide?
The InChIKey is CHGZWYQWCWDKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c1-6(14)11-10(18)12-8-5-7(13(15)16)3-4-9(8)17-2/h3-5H,1-2H3,(H2,11,12,14,18).
What are the key properties of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]acetamide?
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]acetamide has a molecular weight of 269.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-nitrophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 974383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).