4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide

C20H22Cl2N2O2S — CID 3247611

IUPAC4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide
SMILESCc1cc(C)c(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C20H22Cl2N2O2S/c1-12-9-13(2)19(14(3)10-12)24-20(27)23-18(25)5-4-8-26-17-7-6-15(21)11-16(17)22/h6-7,9-11H,4-5,8H2,1-3H3,(H2,23,24,25,27)
InChIKeyJUDKXEZIPRQTRU-UHFFFAOYSA-N
MW425.38 g/mol
LogP5.59
Rot. Bonds6

About 4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide

4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide (PubChem CID 3247611) has the molecular formula C20H22Cl2N2O2S and a molecular weight of 425.38 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide
PubChem CID3247611
Molecular FormulaC20H22Cl2N2O2S
Molecular Weight425.38 g/mol
Exact Mass424.08
IUPAC Name4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide
SMILESCc1cc(C)c(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C20H22Cl2N2O2S/c1-12-9-13(2)19(14(3)10-12)24-20(27)23-18(25)5-4-8-26-17-7-6-15(21)11-16(17)22/h6-7,9-11H,4-5,8H2,1-3H3,(H2,23,24,25,27)
InChIKeyJUDKXEZIPRQTRU-UHFFFAOYSA-N
XLogP5.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.38
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867
4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
CID 3250470
4-(2,4-dichlorophenoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide
CID 3247617
4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
CID 17340529
4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide
CID 3256034
N-(butylcarbamothioyl)-4-(2,4-dichlorophenoxy)butanamide
CID 17143014
4-(2,4-dichlorophenoxy)-N-(2-methylpropylcarbamothioyl)butanamide
CID 19188450
methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188469
4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide
CID 3253432
N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 17095167
butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188471
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4501479

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide (CID 3247611) is 4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide is Cc1cc(C)c(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)c(C)c1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide?
The InChIKey is JUDKXEZIPRQTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2S/c1-12-9-13(2)19(14(3)10-12)24-20(27)23-18(25)5-4-8-26-17-7-6-15(21)11-16(17)22/h6-7,9-11H,4-5,8H2,1-3H3,(H2,23,24,25,27).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide?
4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide has a molecular weight of 425.38 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide is sourced from PubChem (CID 3247611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).