4-chloro-N'-[2-(2,4-dichlorophenoxy)acetyl]-2-methylsulfanylpyrimidine-5-carbohydrazide

C14H11Cl3N4O3S — CID 18858831

IUPAC4-chloro-N'-[2-(2,4-dichlorophenoxy)acetyl]-2-methylsulfanylpyrimidine-5-carbohydrazide
SMILESCSc1ncc(C(=O)NNC(=O)COc2ccc(Cl)cc2Cl)c(Cl)n1
InChIInChI=1S/C14H11Cl3N4O3S/c1-25-14-18-5-8(12(17)19-14)13(23)21-20-11(22)6-24-10-3-2-7(15)4-9(10)16/h2-5H,6H2,1H3,(H,20,22)(H,21,23)
InChIKeyKHUVTDRDITWACU-UHFFFAOYSA-N
MW421.69 g/mol
LogP3.00
Rot. Bonds5

About 4-chloro-N'-[2-(2,4-dichlorophenoxy)acetyl]-2-methylsulfanylpyrimidine-5-carbohydrazide

4-chloro-N'-[2-(2,4-dichlorophenoxy)acetyl]-2-methylsulfanylpyrimidine-5-carbohydrazide (PubChem CID 18858831) has the molecular formula C14H11Cl3N4O3S and a molecular weight of 421.69 g/mol. Its IUPAC name is 4-chloro-N'-[2-(2,4-dichlorophenoxy)acetyl]-2-methylsulfanylpyrimidine-5-carbohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[2-(2,4-dichlorophenoxy)acetyl]-2-methylsulfanylpyrimidine-5-carbohydrazide
PubChem CID18858831
Molecular FormulaC14H11Cl3N4O3S
Molecular Weight421.69 g/mol
Exact Mass419.96
IUPAC Name4-chloro-N'-[2-(2,4-dichlorophenoxy)acetyl]-2-methylsulfanylpyrimidine-5-carbohydrazide
SMILESCSc1ncc(C(=O)NNC(=O)COc2ccc(Cl)cc2Cl)c(Cl)n1
InChIInChI=1S/C14H11Cl3N4O3S/c1-25-14-18-5-8(12(17)19-14)13(23)21-20-11(22)6-24-10-3-2-7(15)4-9(10)16/h2-5H,6H2,1H3,(H,20,22)(H,21,23)
InChIKeyKHUVTDRDITWACU-UHFFFAOYSA-N
XLogP3.00
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.69
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2,4-dichlorophenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide
CID 2818575
N'-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dimethoxybenzohydrazide
CID 1107945
methyl 4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]benzoate
CID 17178356
1-N',5-N'-bis[2-(2,4-dichlorophenoxy)acetyl]pentanedihydrazide
CID 3363801
N'-[2-(2,4-dichlorophenoxy)acetyl]-4-propan-2-yloxybenzohydrazide
CID 4952085
1-N',9-N'-bis[2-(2,4-dichlorophenoxy)acetyl]nonanedihydrazide
CID 4513160
methyl 4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 575319
2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3508978
5,6-dichloro-N'-[2-(4-chloro-2-methylphenoxy)acetyl]pyridine-3-carbohydrazide
CID 7943823
2-(2,4-dichlorophenoxy)-N'-[2-(2,4-dichlorophenoxy)acetyl]propanehydrazide
CID 3120230
4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide
CID 18834932
4-butoxy-N'-[2-(2,4-dichlorophenoxy)acetyl]benzohydrazide
CID 4936335

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[2-(2,4-dichlorophenoxy)acetyl]-2-methylsulfanylpyrimidine-5-carbohydrazide?
The IUPAC name of 4-chloro-N'-[2-(2,4-dichlorophenoxy)acetyl]-2-methylsulfanylpyrimidine-5-carbohydrazide (CID 18858831) is 4-chloro-N'-[2-(2,4-dichlorophenoxy)acetyl]-2-methylsulfanylpyrimidine-5-carbohydrazide.
What is the SMILES notation for 4-chloro-N'-[2-(2,4-dichlorophenoxy)acetyl]-2-methylsulfanylpyrimidine-5-carbohydrazide?
The canonical SMILES for 4-chloro-N'-[2-(2,4-dichlorophenoxy)acetyl]-2-methylsulfanylpyrimidine-5-carbohydrazide is CSc1ncc(C(=O)NNC(=O)COc2ccc(Cl)cc2Cl)c(Cl)n1.
What is the InChIKey of 4-chloro-N'-[2-(2,4-dichlorophenoxy)acetyl]-2-methylsulfanylpyrimidine-5-carbohydrazide?
The InChIKey is KHUVTDRDITWACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N4O3S/c1-25-14-18-5-8(12(17)19-14)13(23)21-20-11(22)6-24-10-3-2-7(15)4-9(10)16/h2-5H,6H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 4-chloro-N'-[2-(2,4-dichlorophenoxy)acetyl]-2-methylsulfanylpyrimidine-5-carbohydrazide?
4-chloro-N'-[2-(2,4-dichlorophenoxy)acetyl]-2-methylsulfanylpyrimidine-5-carbohydrazide has a molecular weight of 421.69 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[2-(2,4-dichlorophenoxy)acetyl]-2-methylsulfanylpyrimidine-5-carbohydrazide is sourced from PubChem (CID 18858831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).