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

C17H14Cl4N2O2S — CID 54785867

IUPAC4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H14Cl4N2O2S/c18-10-6-7-14(13(21)9-10)25-8-2-5-15(24)22-17(26)23-16-11(19)3-1-4-12(16)20/h1,3-4,6-7,9H,2,5,8H2,(H2,22,23,24,26)
InChIKeyRJHAUOYQTZCBSW-UHFFFAOYSA-N
MW452.19 g/mol
LogP5.97
Rot. Bonds6

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

4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide (PubChem CID 54785867) has the molecular formula C17H14Cl4N2O2S and a molecular weight of 452.19 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
PubChem CID54785867
Molecular FormulaC17H14Cl4N2O2S
Molecular Weight452.19 g/mol
Exact Mass449.95
IUPAC Name4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H14Cl4N2O2S/c18-10-6-7-14(13(21)9-10)25-8-2-5-15(24)22-17(26)23-16-11(19)3-1-4-12(16)20/h1,3-4,6-7,9H,2,5,8H2,(H2,22,23,24,26)
InChIKeyRJHAUOYQTZCBSW-UHFFFAOYSA-N
XLogP5.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.19
LogP ≤ 55.97
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-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide
CID 3247611
methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188469
N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 17095167
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4500967
4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
CID 3250470
4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
CID 17340529
4-(2,4-dichlorophenoxy)-N-(2-methylpropylcarbamothioyl)butanamide
CID 19188450
N-(butylcarbamothioyl)-4-(2,4-dichlorophenoxy)butanamide
CID 17143014
4-(2,4-dichlorophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]butanamide
CID 4500973
4-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)butanamide
CID 19188466
4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide
CID 3253432
4-(2,4-dichlorophenoxy)-N-(3-hydroxyphenyl)butanamide
CID 601178

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide (CID 54785867) is 4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide is O=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide?
The InChIKey is RJHAUOYQTZCBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl4N2O2S/c18-10-6-7-14(13(21)9-10)25-8-2-5-15(24)22-17(26)23-16-11(19)3-1-4-12(16)20/h1,3-4,6-7,9H,2,5,8H2,(H2,22,23,24,26).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide?
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide has a molecular weight of 452.19 g/mol, XLogP of 5.97, 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-[(2,6-dichlorophenyl)carbamothioyl]butanamide is sourced from PubChem (CID 54785867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).