3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide

C13H18ClFN2OS — CID 112652288

IUPAC3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H18ClFN2OS/c1-18-8-7-17(6-5-12(16)19)9-10-3-2-4-11(15)13(10)14/h2-4H,5-9H2,1H3,(H2,16,19)
InChIKeyZHRMNDYYOBKBOG-UHFFFAOYSA-N
MW304.82 g/mol
LogP2.60
Rot. Bonds8

About 3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide

3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide (PubChem CID 112652288) has the molecular formula C13H18ClFN2OS and a molecular weight of 304.82 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide
PubChem CID112652288
Molecular FormulaC13H18ClFN2OS
Molecular Weight304.82 g/mol
Exact Mass304.08
IUPAC Name3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H18ClFN2OS/c1-18-8-7-17(6-5-12(16)19)9-10-3-2-4-11(15)13(10)14/h2-4H,5-9H2,1H3,(H2,16,19)
InChIKeyZHRMNDYYOBKBOG-UHFFFAOYSA-N
XLogP2.60
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide (CID 112652288) is 3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide is COCCN(CCC(N)=S)Cc1cccc(F)c1Cl.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide?
The InChIKey is ZHRMNDYYOBKBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2OS/c1-18-8-7-17(6-5-12(16)19)9-10-3-2-4-11(15)13(10)14/h2-4H,5-9H2,1H3,(H2,16,19).
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide?
3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide has a molecular weight of 304.82 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide is sourced from PubChem (CID 112652288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).