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

C20H21Cl2N3O4S — CID 4957804

IUPACN-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)NNC(=O)CCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H21Cl2N3O4S/c1-2-28-15-6-3-5-13(11-15)19(27)23-20(30)25-24-18(26)7-4-10-29-17-9-8-14(21)12-16(17)22/h3,5-6,8-9,11-12H,2,4,7,10H2,1H3,(H,24,26)(H2,23,25,27,30)
InChIKeyDELLYUIFTMIFCE-UHFFFAOYSA-N
MW470.38 g/mol
LogP3.89
Rot. Bonds8

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

N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-ethoxybenzamide (PubChem CID 4957804) has the molecular formula C20H21Cl2N3O4S and a molecular weight of 470.38 g/mol. Its IUPAC name is N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-ethoxybenzamide
PubChem CID4957804
Molecular FormulaC20H21Cl2N3O4S
Molecular Weight470.38 g/mol
Exact Mass469.06
IUPAC NameN-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)NNC(=O)CCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H21Cl2N3O4S/c1-2-28-15-6-3-5-13(11-15)19(27)23-20(30)25-24-18(26)7-4-10-29-17-9-8-14(21)12-16(17)22/h3,5-6,8-9,11-12H,2,4,7,10H2,1H3,(H,24,26)(H2,23,25,27,30)
InChIKeyDELLYUIFTMIFCE-UHFFFAOYSA-N
XLogP3.89
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 53.89
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-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4500967
3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide
CID 4511141
2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
CID 4941766
4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 4501278
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949543
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
CID 4923094
3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide
CID 4509819
propyl 4-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioylamino]-4-oxobutanoate
CID 4933729
1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea
CID 9425938
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide
CID 4960426
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-ethoxybenzamide?
The IUPAC name of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-ethoxybenzamide (CID 4957804) is N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-ethoxybenzamide?
The canonical SMILES for N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)NNC(=O)CCCOc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-ethoxybenzamide?
The InChIKey is DELLYUIFTMIFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O4S/c1-2-28-15-6-3-5-13(11-15)19(27)23-20(30)25-24-18(26)7-4-10-29-17-9-8-14(21)12-16(17)22/h3,5-6,8-9,11-12H,2,4,7,10H2,1H3,(H,24,26)(H2,23,25,27,30).
What are the key properties of N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-ethoxybenzamide?
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-ethoxybenzamide has a molecular weight of 470.38 g/mol, XLogP of 3.89, 8 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]-3-ethoxybenzamide is sourced from PubChem (CID 4957804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).