2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide

C16H13Cl3N2O2S — CID 4634338

IUPAC2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C16H13Cl3N2O2S/c1-9-2-4-10(5-3-9)23-8-15(22)21-16(24)20-14-7-12(18)11(17)6-13(14)19/h2-7H,8H2,1H3,(H2,20,21,22,24)
InChIKeyBBEFMZGTHFKNOK-UHFFFAOYSA-N
MW403.72 g/mol
LogP4.85
Rot. Bonds4

About 2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide

2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide (PubChem CID 4634338) has the molecular formula C16H13Cl3N2O2S and a molecular weight of 403.72 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide
PubChem CID4634338
Molecular FormulaC16H13Cl3N2O2S
Molecular Weight403.72 g/mol
Exact Mass401.98
IUPAC Name2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C16H13Cl3N2O2S/c1-9-2-4-10(5-3-9)23-8-15(22)21-16(24)20-14-7-12(18)11(17)6-13(14)19/h2-7H,8H2,1H3,(H2,20,21,22,24)
InChIKeyBBEFMZGTHFKNOK-UHFFFAOYSA-N
XLogP4.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.72
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide
CID 4512216
N-[(2,5-dimethylphenyl)carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 922742
3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3288762
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 54860191
methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 1344218
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
N-[(5-chloro-2-pyridinyl)carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 880444
N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide
CID 3644357
4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 7312837
2-naphthalen-1-yloxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide
CID 3394643
2-(4-methoxyphenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide
CID 5162446
2-(4-phenylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide
CID 4511691

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide (CID 4634338) is 2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide is Cc1ccc(OCC(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide?
The InChIKey is BBEFMZGTHFKNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O2S/c1-9-2-4-10(5-3-9)23-8-15(22)21-16(24)20-14-7-12(18)11(17)6-13(14)19/h2-7H,8H2,1H3,(H2,20,21,22,24).
What are the key properties of 2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide?
2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide has a molecular weight of 403.72 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 4634338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).