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

C17H16Cl2N2O2S — CID 134087190

IUPACN-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide
SMILESO=C(NC(=S)NCCCOc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C17H16Cl2N2O2S/c18-13-7-8-15(14(19)11-13)23-10-4-9-20-17(24)21-16(22)12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10H2,(H2,20,21,22,24)
InChIKeyUKJPRLCAONMHKH-UHFFFAOYSA-N
MW383.30 g/mol
LogP4.07
Rot. Bonds6

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

N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide (PubChem CID 134087190) has the molecular formula C17H16Cl2N2O2S and a molecular weight of 383.30 g/mol. Its IUPAC name is N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide.

Molecular Properties

Compound NameN-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide
PubChem CID134087190
Molecular FormulaC17H16Cl2N2O2S
Molecular Weight383.30 g/mol
Exact Mass382.03
IUPAC NameN-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide
SMILESO=C(NC(=S)NCCCOc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C17H16Cl2N2O2S/c18-13-7-8-15(14(19)11-13)23-10-4-9-20-17(24)21-16(22)12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10H2,(H2,20,21,22,24)
InChIKeyUKJPRLCAONMHKH-UHFFFAOYSA-N
XLogP4.07
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide?
The IUPAC name of N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide (CID 134087190) is N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide.
What is the SMILES notation for N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide?
The canonical SMILES for N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide is O=C(NC(=S)NCCCOc1ccc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide?
The InChIKey is UKJPRLCAONMHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2S/c18-13-7-8-15(14(19)11-13)23-10-4-9-20-17(24)21-16(22)12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10H2,(H2,20,21,22,24).
What are the key properties of N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide?
N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide has a molecular weight of 383.30 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide is sourced from PubChem (CID 134087190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).