N-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide

C15H12IN3O4S — CID 3351403

IUPACN-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)Nc1ccc(I)cc1
InChIInChI=1S/C15H12IN3O4S/c16-10-1-3-11(4-2-10)17-15(24)18-14(20)9-23-13-7-5-12(6-8-13)19(21)22/h1-8H,9H2,(H2,17,18,20,24)
InChIKeyNKCDGLQDUYNUMD-UHFFFAOYSA-N
MW457.25 g/mol
LogP3.09
Rot. Bonds5

About N-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide

N-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 3351403) has the molecular formula C15H12IN3O4S and a molecular weight of 457.25 g/mol. Its IUPAC name is N-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide
PubChem CID3351403
Molecular FormulaC15H12IN3O4S
Molecular Weight457.25 g/mol
Exact Mass456.96
IUPAC NameN-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)Nc1ccc(I)cc1
InChIInChI=1S/C15H12IN3O4S/c16-10-1-3-11(4-2-10)17-15(24)18-14(20)9-23-13-7-5-12(6-8-13)19(21)22/h1-8H,9H2,(H2,17,18,20,24)
InChIKeyNKCDGLQDUYNUMD-UHFFFAOYSA-N
XLogP3.09
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.25
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5241566
N-[(4-nitrophenyl)carbamoyl]-2-[4-[2-[(4-nitrophenyl)carbamoylamino]-2-oxoethoxy]phenoxy]acetamide
CID 11981942
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3307651
2-(2-methoxyphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 3321407
2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5207866
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509204
2-(4-methoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 2947308
N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204846
N-[(4-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 19188289
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
2-methyl-N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 1295054

Frequently Asked Questions

What is the IUPAC name of N-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide (CID 3351403) is N-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)Nc1ccc(I)cc1.
What is the InChIKey of N-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is NKCDGLQDUYNUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN3O4S/c16-10-1-3-11(4-2-10)17-15(24)18-14(20)9-23-13-7-5-12(6-8-13)19(21)22/h1-8H,9H2,(H2,17,18,20,24).
What are the key properties of N-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide?
N-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 457.25 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 3351403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).