4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide

C18H26Cl2N2O2S — CID 3253432

IUPAC4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide
SMILESCCCCCCCNC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H26Cl2N2O2S/c1-2-3-4-5-6-11-21-18(25)22-17(23)8-7-12-24-16-10-9-14(19)13-15(16)20/h9-10,13H,2-8,11-12H2,1H3,(H2,21,22,23,25)
InChIKeyUECMVHFTSBZOMZ-UHFFFAOYSA-N
MW405.39 g/mol
LogP5.11
Rot. Bonds11

About 4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide

4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide (PubChem CID 3253432) has the molecular formula C18H26Cl2N2O2S and a molecular weight of 405.39 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide
PubChem CID3253432
Molecular FormulaC18H26Cl2N2O2S
Molecular Weight405.39 g/mol
Exact Mass404.11
IUPAC Name4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide
SMILESCCCCCCCNC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H26Cl2N2O2S/c1-2-3-4-5-6-11-21-18(25)22-17(23)8-7-12-24-16-10-9-14(19)13-15(16)20/h9-10,13H,2-8,11-12H2,1H3,(H2,21,22,23,25)
InChIKeyUECMVHFTSBZOMZ-UHFFFAOYSA-N
XLogP5.11
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.39
LogP ≤ 55.11
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

N-(butylcarbamothioyl)-4-(2,4-dichlorophenoxy)butanamide
CID 17143014
4-(2,4-dichlorophenoxy)-N-(2-methylpropylcarbamothioyl)butanamide
CID 19188450
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
2-(2,4-dichlorophenoxy)-N-octylacetamide
CID 4555196
4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide
CID 54777247
N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 17095167
propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate
CID 4933729
butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188471
N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide
CID 46762734
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 4934626
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
CID 4923094

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide (CID 3253432) is 4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide is CCCCCCCNC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide?
The InChIKey is UECMVHFTSBZOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N2O2S/c1-2-3-4-5-6-11-21-18(25)22-17(23)8-7-12-24-16-10-9-14(19)13-15(16)20/h9-10,13H,2-8,11-12H2,1H3,(H2,21,22,23,25).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide?
4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide has a molecular weight of 405.39 g/mol, XLogP of 5.11, 11 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-(heptylcarbamothioyl)butanamide is sourced from PubChem (CID 3253432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).