(4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate

C21H19NO3S — CID 25065981

IUPAC(4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1
InChIInChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26)
InChIKeyYCNMAPLPQYQJFC-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.19
Rot. Bonds5

About (4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate

(4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 25065981) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is (4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name(4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID25065981
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name(4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1
InChIInChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26)
InChIKeyYCNMAPLPQYQJFC-UHFFFAOYSA-N
XLogP4.19
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of (4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate (CID 25065981) is (4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for (4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for (4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1.
What is the InChIKey of (4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is YCNMAPLPQYQJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26).
What are the key properties of (4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate?
(4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 365.45 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 25065981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).