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

C22H25Cl2N3O4S — CID 4941766

IUPAC2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H25Cl2N3O4S/c1-2-3-12-30-18-8-5-4-7-16(18)21(29)25-22(32)27-26-20(28)9-6-13-31-19-11-10-15(23)14-17(19)24/h4-5,7-8,10-11,14H,2-3,6,9,12-13H2,1H3,(H,26,28)(H2,25,27,29,32)
InChIKeyYOYBDVKISBWXOJ-UHFFFAOYSA-N
MW498.43 g/mol
LogP4.67
Rot. Bonds10

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

2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide (PubChem CID 4941766) has the molecular formula C22H25Cl2N3O4S and a molecular weight of 498.43 g/mol. Its IUPAC name is 2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
PubChem CID4941766
Molecular FormulaC22H25Cl2N3O4S
Molecular Weight498.43 g/mol
Exact Mass497.09
IUPAC Name2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H25Cl2N3O4S/c1-2-3-12-30-18-8-5-4-7-16(18)21(29)25-22(32)27-26-20(28)9-6-13-31-19-11-10-15(23)14-17(19)24/h4-5,7-8,10-11,14H,2-3,6,9,12-13H2,1H3,(H,26,28)(H2,25,27,29,32)
InChIKeyYOYBDVKISBWXOJ-UHFFFAOYSA-N
XLogP4.67
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 54.67
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-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
CID 4941818
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 4934626
N'-[4-(2,4-dichlorophenoxy)butanoyl]-2-(2-methoxyethoxy)benzohydrazide
CID 17355597
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949414
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-ethoxybenzamide
CID 4957804
propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate
CID 4933729
2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 4941755
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
CID 4923094
(E)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122835
2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 4947301
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949543
2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4941756

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide?
The IUPAC name of 2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide (CID 4941766) is 2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide.
What is the SMILES notation for 2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide?
The canonical SMILES for 2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide is CCCCOc1ccccc1C(=O)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide?
The InChIKey is YOYBDVKISBWXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O4S/c1-2-3-12-30-18-8-5-4-7-16(18)21(29)25-22(32)27-26-20(28)9-6-13-31-19-11-10-15(23)14-17(19)24/h4-5,7-8,10-11,14H,2-3,6,9,12-13H2,1H3,(H,26,28)(H2,25,27,29,32).
What are the key properties of 2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide?
2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide has a molecular weight of 498.43 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide is sourced from PubChem (CID 4941766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).