3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide

C20H18Cl3N3O3S — CID 4509819

IUPAC3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl3N3O3S/c21-14-8-9-17(16(23)12-14)29-11-3-6-19(28)25-26-20(30)24-18(27)10-7-13-4-1-2-5-15(13)22/h1-2,4-5,7-10,12H,3,6,11H2,(H,25,28)(H2,24,26,27,30)
InChIKeyGYZZOAXKIGKXQQ-UHFFFAOYSA-N
MW486.81 g/mol
LogP4.54
Rot. Bonds7

About 3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide

3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide (PubChem CID 4509819) has the molecular formula C20H18Cl3N3O3S and a molecular weight of 486.81 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide
PubChem CID4509819
Molecular FormulaC20H18Cl3N3O3S
Molecular Weight486.81 g/mol
Exact Mass485.01
IUPAC Name3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl3N3O3S/c21-14-8-9-17(16(23)12-14)29-11-3-6-19(28)25-26-20(30)24-18(27)10-7-13-4-1-2-5-15(13)22/h1-2,4-5,7-10,12H,3,6,11H2,(H,25,28)(H2,24,26,27,30)
InChIKeyGYZZOAXKIGKXQQ-UHFFFAOYSA-N
XLogP4.54
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.81
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(E)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122835
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208272
4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
CID 4510028
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
(E)-3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide
CID 6234500
3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide
CID 4938361
2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
CID 4941766
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-methylbutanamide
CID 4923094
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4500967
(E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 6134653
1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea
CID 9425938
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-ethoxybenzamide
CID 4957804

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide (CID 4509819) is 3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide is O=C(C=Cc1ccccc1Cl)NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide?
The InChIKey is GYZZOAXKIGKXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N3O3S/c21-14-8-9-17(16(23)12-14)29-11-3-6-19(28)25-26-20(30)24-18(27)10-7-13-4-1-2-5-15(13)22/h1-2,4-5,7-10,12H,3,6,11H2,(H,25,28)(H2,24,26,27,30).
What are the key properties of 3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide?
3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide has a molecular weight of 486.81 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4509819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).