methyl 2-[4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]acetate

C17H25N3O3S — CID 2024626

IUPACmethyl 2-[4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C17H25N3O3S/c1-22-16(21)13-14-3-5-15(6-4-14)19-17(24)18-7-2-8-20-9-11-23-12-10-20/h3-6H,2,7-13H2,1H3,(H2,18,19,24)
InChIKeyBJVRSSMVVNKXMG-UHFFFAOYSA-N
MW351.47 g/mol
LogP1.41
Rot. Bonds7

About methyl 2-[4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]acetate

methyl 2-[4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]acetate (PubChem CID 2024626) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is methyl 2-[4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]acetate
PubChem CID2024626
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Namemethyl 2-[4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C17H25N3O3S/c1-22-16(21)13-14-3-5-15(6-4-14)19-17(24)18-7-2-8-20-9-11-23-12-10-20/h3-6H,2,7-13H2,1H3,(H2,18,19,24)
InChIKeyBJVRSSMVVNKXMG-UHFFFAOYSA-N
XLogP1.41
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl 2-[4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]acetate?
The IUPAC name of methyl 2-[4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]acetate (CID 2024626) is methyl 2-[4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]acetate is COC(=O)Cc1ccc(NC(=S)NCCCN2CCOCC2)cc1.
What is the InChIKey of methyl 2-[4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]acetate?
The InChIKey is BJVRSSMVVNKXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-22-16(21)13-14-3-5-15(6-4-14)19-17(24)18-7-2-8-20-9-11-23-12-10-20/h3-6H,2,7-13H2,1H3,(H2,18,19,24).
What are the key properties of methyl 2-[4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]acetate?
methyl 2-[4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]acetate has a molecular weight of 351.47 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]acetate is sourced from PubChem (CID 2024626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).