1-(4-nitrophenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiourea

C15H11Cl3N4O4S — CID 17375002

IUPAC1-(4-nitrophenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiourea
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)NNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11Cl3N4O4S/c16-10-5-12(18)13(6-11(10)17)26-7-14(23)20-21-15(27)19-8-1-3-9(4-2-8)22(24)25/h1-6H,7H2,(H,20,23)(H2,19,21,27)
InChIKeyYTKWKWVBTGEPLE-UHFFFAOYSA-N
MW449.70 g/mol
LogP3.95
Rot. Bonds5

About 1-(4-nitrophenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiourea

1-(4-nitrophenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiourea (PubChem CID 17375002) has the molecular formula C15H11Cl3N4O4S and a molecular weight of 449.70 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiourea
PubChem CID17375002
Molecular FormulaC15H11Cl3N4O4S
Molecular Weight449.70 g/mol
Exact Mass447.96
IUPAC Name1-(4-nitrophenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiourea
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)NNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11Cl3N4O4S/c16-10-5-12(18)13(6-11(10)17)26-7-14(23)20-21-15(27)19-8-1-3-9(4-2-8)22(24)25/h1-6H,7H2,(H,20,23)(H2,19,21,27)
InChIKeyYTKWKWVBTGEPLE-UHFFFAOYSA-N
XLogP3.95
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.70
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

N-(3-nitrophenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 1311598
2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5207866
N-[(4-ethoxyphenyl)carbamothioyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 18525661
2-(2-methoxyphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 3321407
N-(4-aminophenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 29274448
2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5208698
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea
CID 8617564
2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea
CID 8017344
N-[(4-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 19188289
N-(4-acetylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 1047129
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiourea?
The IUPAC name of 1-(4-nitrophenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiourea (CID 17375002) is 1-(4-nitrophenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiourea?
The canonical SMILES for 1-(4-nitrophenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiourea is O=C(COc1cc(Cl)c(Cl)cc1Cl)NNC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiourea?
The InChIKey is YTKWKWVBTGEPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N4O4S/c16-10-5-12(18)13(6-11(10)17)26-7-14(23)20-21-15(27)19-8-1-3-9(4-2-8)22(24)25/h1-6H,7H2,(H,20,23)(H2,19,21,27).
What are the key properties of 1-(4-nitrophenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiourea?
1-(4-nitrophenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiourea has a molecular weight of 449.70 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 17375002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).