N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide

C23H27Cl2N3O4S — CID 4949543

IUPACN-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H27Cl2N3O4S/c1-15(2)11-13-31-18-8-5-16(6-9-18)22(30)26-23(33)28-27-21(29)4-3-12-32-20-10-7-17(24)14-19(20)25/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,27,29)(H2,26,28,30,33)
InChIKeyHRDUYOQGERIMOV-UHFFFAOYSA-N
MW512.46 g/mol
LogP4.91
Rot. Bonds10

About N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide

N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide (PubChem CID 4949543) has the molecular formula C23H27Cl2N3O4S and a molecular weight of 512.46 g/mol. Its IUPAC name is N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide
PubChem CID4949543
Molecular FormulaC23H27Cl2N3O4S
Molecular Weight512.46 g/mol
Exact Mass511.11
IUPAC NameN-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H27Cl2N3O4S/c1-15(2)11-13-31-18-8-5-16(6-9-18)22(30)26-23(33)28-27-21(29)4-3-12-32-20-10-7-17(24)14-19(20)25/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,27,29)(H2,26,28,30,33)
InChIKeyHRDUYOQGERIMOV-UHFFFAOYSA-N
XLogP4.91
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 4934626
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
CID 4923094
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4934583
3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide
CID 4511141
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-ethoxybenzamide
CID 4957804
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-pentoxybenzohydrazide
CID 4935342
2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
CID 4941766
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4957177
2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928170
4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 4501278
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-methylbenzohydrazide
CID 3270892
2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide
CID 4928243

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide (CID 4949543) is N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The InChIKey is HRDUYOQGERIMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O4S/c1-15(2)11-13-31-18-8-5-16(6-9-18)22(30)26-23(33)28-27-21(29)4-3-12-32-20-10-7-17(24)14-19(20)25/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,27,29)(H2,26,28,30,33).
What are the key properties of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide?
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide has a molecular weight of 512.46 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4949543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).