propan-2-yl 3-benzyl-4-propan-2-yloxycarbothioylbenzoate

C21H24O3S — CID 154108969

IUPACpropan-2-yl 3-benzyl-4-propan-2-yloxycarbothioylbenzoate
SMILESCC(C)OC(=O)c1ccc(C(=S)OC(C)C)c(Cc2ccccc2)c1
InChIInChI=1S/C21H24O3S/c1-14(2)23-20(22)17-10-11-19(21(25)24-15(3)4)18(13-17)12-16-8-6-5-7-9-16/h5-11,13-15H,12H2,1-4H3
InChIKeyPJNMZJZEBDGIFP-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.94
Rot. Bonds6

About propan-2-yl 3-benzyl-4-propan-2-yloxycarbothioylbenzoate

propan-2-yl 3-benzyl-4-propan-2-yloxycarbothioylbenzoate (PubChem CID 154108969) has the molecular formula C21H24O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is propan-2-yl 3-benzyl-4-propan-2-yloxycarbothioylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 3-benzyl-4-propan-2-yloxycarbothioylbenzoate
PubChem CID154108969
Molecular FormulaC21H24O3S
Molecular Weight356.49 g/mol
Exact Mass356.14
IUPAC Namepropan-2-yl 3-benzyl-4-propan-2-yloxycarbothioylbenzoate
SMILESCC(C)OC(=O)c1ccc(C(=S)OC(C)C)c(Cc2ccccc2)c1
InChIInChI=1S/C21H24O3S/c1-14(2)23-20(22)17-10-11-19(21(25)24-15(3)4)18(13-17)12-16-8-6-5-7-9-16/h5-11,13-15H,12H2,1-4H3
InChIKeyPJNMZJZEBDGIFP-UHFFFAOYSA-N
XLogP4.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl 3-benzyl-4-propan-2-yloxycarbothioylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 4-[[2-(2-benzylanilino)-2-oxoethyl]amino]benzoate
CID 24583465
propan-2-yl 3-[(2-phenylacetyl)amino]benzoate
CID 23905172
propan-2-yl 4-methoxy-3-phenylmethoxybenzoate
CID 82186215
2-benzyl-4-[(3-tert-butyl-4-propan-2-yloxybenzoyl)oxymethyl]benzoic acid
CID 159741776
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7809496
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408
1-(2,4-dibenzylphenyl)ethanone
CID 70182248
dipropan-2-yl 2-fluorobenzene-1,4-dicarboxylate
CID 141177939
ethane;propan-2-yl 3-(chloromethyl)benzoate
CID 145065930
[(2S)-1-amino-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7382431
propan-2-yl 4-[[2-(2-phenylethyl)benzoyl]amino]benzoate
CID 1183511

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-benzyl-4-propan-2-yloxycarbothioylbenzoate?
The IUPAC name of propan-2-yl 3-benzyl-4-propan-2-yloxycarbothioylbenzoate (CID 154108969) is propan-2-yl 3-benzyl-4-propan-2-yloxycarbothioylbenzoate.
What is the SMILES notation for propan-2-yl 3-benzyl-4-propan-2-yloxycarbothioylbenzoate?
The canonical SMILES for propan-2-yl 3-benzyl-4-propan-2-yloxycarbothioylbenzoate is CC(C)OC(=O)c1ccc(C(=S)OC(C)C)c(Cc2ccccc2)c1.
What is the InChIKey of propan-2-yl 3-benzyl-4-propan-2-yloxycarbothioylbenzoate?
The InChIKey is PJNMZJZEBDGIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3S/c1-14(2)23-20(22)17-10-11-19(21(25)24-15(3)4)18(13-17)12-16-8-6-5-7-9-16/h5-11,13-15H,12H2,1-4H3.
What are the key properties of propan-2-yl 3-benzyl-4-propan-2-yloxycarbothioylbenzoate?
propan-2-yl 3-benzyl-4-propan-2-yloxycarbothioylbenzoate has a molecular weight of 356.49 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-benzyl-4-propan-2-yloxycarbothioylbenzoate is sourced from PubChem (CID 154108969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).