2-chloro-N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide

C17H15Cl3N2O2S — CID 134095574

IUPAC2-chloro-N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide
SMILESO=C(NC(=S)NCCCOc1ccc(Cl)cc1Cl)c1ccccc1Cl
InChIInChI=1S/C17H15Cl3N2O2S/c18-11-6-7-15(14(20)10-11)24-9-3-8-21-17(25)22-16(23)12-4-1-2-5-13(12)19/h1-2,4-7,10H,3,8-9H2,(H2,21,22,23,25)
InChIKeyXGCOCHWEAFWOEH-UHFFFAOYSA-N
MW417.75 g/mol
LogP4.72
Rot. Bonds6

About 2-chloro-N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide

2-chloro-N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide (PubChem CID 134095574) has the molecular formula C17H15Cl3N2O2S and a molecular weight of 417.75 g/mol. Its IUPAC name is 2-chloro-N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide
PubChem CID134095574
Molecular FormulaC17H15Cl3N2O2S
Molecular Weight417.75 g/mol
Exact Mass415.99
IUPAC Name2-chloro-N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide
SMILESO=C(NC(=S)NCCCOc1ccc(Cl)cc1Cl)c1ccccc1Cl
InChIInChI=1S/C17H15Cl3N2O2S/c18-11-6-7-15(14(20)10-11)24-9-3-8-21-17(25)22-16(23)12-4-1-2-5-13(12)19/h1-2,4-7,10H,3,8-9H2,(H2,21,22,23,25)
InChIKeyXGCOCHWEAFWOEH-UHFFFAOYSA-N
XLogP4.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.75
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide
CID 134087190
N-(butylcarbamothioyl)-4-(2,4-dichlorophenoxy)butanamide
CID 17143014
4-(2,4-dichlorophenoxy)-N-(heptylcarbamothioyl)butanamide
CID 3253432
2,4-dichloro-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17148411
2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
CID 4941766
2-(2,4-dichlorophenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659055
N-[2-[4-(2,4-dichlorophenoxy)butanoylamino]ethyl]-2-fluorobenzamide
CID 60551379
2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3508978
4-(2,4-dichlorophenoxy)-N-(3-methoxypropyl)butanamide
CID 2227549
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
4-(2,4-dichlorophenoxy)-N-[(2,6-dichlorophenyl)carbamothioyl]butanamide
CID 54785867
N-[(2,4-dichlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355875

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide (CID 134095574) is 2-chloro-N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide is O=C(NC(=S)NCCCOc1ccc(Cl)cc1Cl)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide?
The InChIKey is XGCOCHWEAFWOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3N2O2S/c18-11-6-7-15(14(20)10-11)24-9-3-8-21-17(25)22-16(23)12-4-1-2-5-13(12)19/h1-2,4-7,10H,3,8-9H2,(H2,21,22,23,25).
What are the key properties of 2-chloro-N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide?
2-chloro-N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide has a molecular weight of 417.75 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide is sourced from PubChem (CID 134095574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).