O-(1-phenoxypropan-2-yl) N-(2-phenoxyacetyl)-N-phenylcarbamothioate

C24H23NO4S — CID 503655

IUPACO-(1-phenoxypropan-2-yl) N-(2-phenoxyacetyl)-N-phenylcarbamothioate
SMILESCC(COc1ccccc1)OC(=S)N(C(=O)COc1ccccc1)c1ccccc1
InChIInChI=1S/C24H23NO4S/c1-19(17-27-21-13-7-3-8-14-21)29-24(30)25(20-11-5-2-6-12-20)23(26)18-28-22-15-9-4-10-16-22/h2-16,19H,17-18H2,1H3
InChIKeyYYOWZTRRPNMLDR-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.87
Rot. Bonds8

About O-(1-phenoxypropan-2-yl) N-(2-phenoxyacetyl)-N-phenylcarbamothioate

O-(1-phenoxypropan-2-yl) N-(2-phenoxyacetyl)-N-phenylcarbamothioate (PubChem CID 503655) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is O-(1-phenoxypropan-2-yl) N-(2-phenoxyacetyl)-N-phenylcarbamothioate.

Molecular Properties

Compound NameO-(1-phenoxypropan-2-yl) N-(2-phenoxyacetyl)-N-phenylcarbamothioate
PubChem CID503655
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC NameO-(1-phenoxypropan-2-yl) N-(2-phenoxyacetyl)-N-phenylcarbamothioate
SMILESCC(COc1ccccc1)OC(=S)N(C(=O)COc1ccccc1)c1ccccc1
InChIInChI=1S/C24H23NO4S/c1-19(17-27-21-13-7-3-8-14-21)29-24(30)25(20-11-5-2-6-12-20)23(26)18-28-22-15-9-4-10-16-22/h2-16,19H,17-18H2,1H3
InChIKeyYYOWZTRRPNMLDR-UHFFFAOYSA-N
XLogP4.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxy-N-phenyl-N-(phenylcarbamothioyl)acetamide
CID 87658528
1-phenoxypropan-2-yl benzoate
CID 59854364
1-phenoxypropan-2-yl N-[2-(methylamino)ethyl]carbamate
CID 118910868
1-phenoxypropan-2-yl 2-propoxypropanoate
CID 173394224
1-[1-(1-phenoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl prop-2-enoate
CID 69379024
3-phenoxy-2-sulfanylidenepropanoic acid
CID 54414786
[(2S)-1-phenoxypropan-2-yl] (2S)-2-methyl-3-oxoheptanoate
CID 18444108
propan-2-yl 2-phenoxyacetate
CID 11367560
2-(4-acetamidophenoxy)-N-phenyl-N-propan-2-ylacetamide
CID 7203462
2-(diethylamino)-N-(1-phenoxypropan-2-yl)acetamide;hydrochloride
CID 86131019
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349
2-phenoxy-N-propan-2-ylacetamide
CID 3614481

Frequently Asked Questions

What is the IUPAC name of O-(1-phenoxypropan-2-yl) N-(2-phenoxyacetyl)-N-phenylcarbamothioate?
The IUPAC name of O-(1-phenoxypropan-2-yl) N-(2-phenoxyacetyl)-N-phenylcarbamothioate (CID 503655) is O-(1-phenoxypropan-2-yl) N-(2-phenoxyacetyl)-N-phenylcarbamothioate.
What is the SMILES notation for O-(1-phenoxypropan-2-yl) N-(2-phenoxyacetyl)-N-phenylcarbamothioate?
The canonical SMILES for O-(1-phenoxypropan-2-yl) N-(2-phenoxyacetyl)-N-phenylcarbamothioate is CC(COc1ccccc1)OC(=S)N(C(=O)COc1ccccc1)c1ccccc1.
What is the InChIKey of O-(1-phenoxypropan-2-yl) N-(2-phenoxyacetyl)-N-phenylcarbamothioate?
The InChIKey is YYOWZTRRPNMLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-19(17-27-21-13-7-3-8-14-21)29-24(30)25(20-11-5-2-6-12-20)23(26)18-28-22-15-9-4-10-16-22/h2-16,19H,17-18H2,1H3.
What are the key properties of O-(1-phenoxypropan-2-yl) N-(2-phenoxyacetyl)-N-phenylcarbamothioate?
O-(1-phenoxypropan-2-yl) N-(2-phenoxyacetyl)-N-phenylcarbamothioate has a molecular weight of 421.52 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1-phenoxypropan-2-yl) N-(2-phenoxyacetyl)-N-phenylcarbamothioate is sourced from PubChem (CID 503655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).