N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide

C21H24Cl2N2O3S — CID 17095167

IUPACN-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
SMILESCCCCOc1cccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C21H24Cl2N2O3S/c1-2-3-11-27-17-7-4-6-16(14-17)24-21(29)25-20(26)8-5-12-28-19-10-9-15(22)13-18(19)23/h4,6-7,9-10,13-14H,2-3,5,8,11-12H2,1H3,(H2,24,25,26,29)
InChIKeyDIIBGXZIHFBPHO-UHFFFAOYSA-N
MW455.41 g/mol
LogP5.84
Rot. Bonds10

About N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide

N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide (PubChem CID 17095167) has the molecular formula C21H24Cl2N2O3S and a molecular weight of 455.41 g/mol. Its IUPAC name is N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide.

Molecular Properties

Compound NameN-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
PubChem CID17095167
Molecular FormulaC21H24Cl2N2O3S
Molecular Weight455.41 g/mol
Exact Mass454.09
IUPAC NameN-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
SMILESCCCCOc1cccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C21H24Cl2N2O3S/c1-2-3-11-27-17-7-4-6-16(14-17)24-21(29)25-20(26)8-5-12-28-19-10-9-15(22)13-18(19)23/h4,6-7,9-10,13-14H,2-3,5,8,11-12H2,1H3,(H2,24,25,26,29)
InChIKeyDIIBGXZIHFBPHO-UHFFFAOYSA-N
XLogP5.84
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.41
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188469
4-(2,4-dichlorophenoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]butanamide
CID 17340529
N-[(3-butoxyphenyl)carbamothioyl]octanamide
CID 17095226
4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide
CID 19188819
butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188471
N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
CID 54791342
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867
N-(butylcarbamothioyl)-4-(2,4-dichlorophenoxy)butanamide
CID 17143014
4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
CID 3250470
[3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl] acetate
CID 17341804
4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide
CID 3253432
4-(2,4-dichlorophenoxy)-N-[3-(propanoylamino)phenyl]butanamide
CID 17188242

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide?
The IUPAC name of N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide (CID 17095167) is N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide.
What is the SMILES notation for N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide?
The canonical SMILES for N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide is CCCCOc1cccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide?
The InChIKey is DIIBGXZIHFBPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S/c1-2-3-11-27-17-7-4-6-16(14-17)24-21(29)25-20(26)8-5-12-28-19-10-9-15(22)13-18(19)23/h4,6-7,9-10,13-14H,2-3,5,8,11-12H2,1H3,(H2,24,25,26,29).
What are the key properties of N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide?
N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide has a molecular weight of 455.41 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide is sourced from PubChem (CID 17095167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).