[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

C21H24N2O3S2 — CID 8818565

IUPAC[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C)C(=O)Nc1cc2oc3ccccc3c2cc1OC
InChIInChI=1S/C21H24N2O3S2/c1-5-23(6-2)21(27)28-13(3)20(24)22-16-12-18-15(11-19(16)25-4)14-9-7-8-10-17(14)26-18/h7-13H,5-6H2,1-4H3,(H,22,24)/t13-/m1/s1
InChIKeyFDUJBZUVHWMVHG-CYBMUJFWSA-N
MW416.57 g/mol
LogP5.28
Rot. Bonds6

About [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (PubChem CID 8818565) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
PubChem CID8818565
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC Name[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C)C(=O)Nc1cc2oc3ccccc3c2cc1OC
InChIInChI=1S/C21H24N2O3S2/c1-5-23(6-2)21(27)28-13(3)20(24)22-16-12-18-15(11-19(16)25-4)14-9-7-8-10-17(14)26-18/h7-13H,5-6H2,1-4H3,(H,22,24)/t13-/m1/s1
InChIKeyFDUJBZUVHWMVHG-CYBMUJFWSA-N
XLogP5.28
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxydibenzofuran-3-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119674201
(2S)-2-(2-fluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 7484407
2-[2-(diethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 112768160
1-ethyl-3-(2-methoxydibenzofuran-3-yl)urea
CID 86976519
(2R)-2-[2-(hydroxymethyl)anilino]-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 2421462
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 7737162
2-(benzylamino)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 4780757
(2S)-2-(benzylamino)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 2317955
(2R)-2-(azepan-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 2462122
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811454
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-aminobenzoate
CID 7890835
(2R)-N-(2-methoxydibenzofuran-3-yl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide
CID 8877982

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (CID 8818565) is [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@H](C)C(=O)Nc1cc2oc3ccccc3c2cc1OC.
What is the InChIKey of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The InChIKey is FDUJBZUVHWMVHG-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-5-23(6-2)21(27)28-13(3)20(24)22-16-12-18-15(11-19(16)25-4)14-9-7-8-10-17(14)26-18/h7-13H,5-6H2,1-4H3,(H,22,24)/t13-/m1/s1.
What are the key properties of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate has a molecular weight of 416.57 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 8818565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).