(2-benzylselanyl-1-phenylethyl) N,N-diethylcarbamodithioate

C20H25NS2Se — CID 138983211

IUPAC(2-benzylselanyl-1-phenylethyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(C[Se]Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H25NS2Se/c1-3-21(4-2)20(22)23-19(18-13-9-6-10-14-18)16-24-15-17-11-7-5-8-12-17/h5-14,19H,3-4,15-16H2,1-2H3
InChIKeyRHWNOBOTJIBTJZ-UHFFFAOYSA-N
MW422.52 g/mol
LogP5.41
Rot. Bonds8

About (2-benzylselanyl-1-phenylethyl) N,N-diethylcarbamodithioate

(2-benzylselanyl-1-phenylethyl) N,N-diethylcarbamodithioate (PubChem CID 138983211) has the molecular formula C20H25NS2Se and a molecular weight of 422.52 g/mol. Its IUPAC name is (2-benzylselanyl-1-phenylethyl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(2-benzylselanyl-1-phenylethyl) N,N-diethylcarbamodithioate
PubChem CID138983211
Molecular FormulaC20H25NS2Se
Molecular Weight422.52 g/mol
Exact Mass423.06
IUPAC Name(2-benzylselanyl-1-phenylethyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(C[Se]Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H25NS2Se/c1-3-21(4-2)20(22)23-19(18-13-9-6-10-14-18)16-24-15-17-11-7-5-8-12-17/h5-14,19H,3-4,15-16H2,1-2H3
InChIKeyRHWNOBOTJIBTJZ-UHFFFAOYSA-N
XLogP5.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylethyl] N,N-diethylcarbamodithioate
CID 150585261
(2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate
CID 46689906
2-phenylpropyl N,N-diethylcarbamodithioate
CID 150642296
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
CID 8818276
(2-benzylselanyl-1-methoxyethyl)benzene
CID 15257784
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
CID 7841320
phenylsulfanyl N,N-diethylcarbamodithioate
CID 134989434
O-methyl 1,2-diphenylethylsulfanylmethanethioate
CID 101262820
[(1S)-1-(2-phenylpyrrol-1-yl)ethyl] N,N-diethylcarbamodithioate
CID 40537021
sodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene
CID 154941220
N-benzyl-N-ethyl-3-methylbutanethioamide
CID 91533553
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8520427

Frequently Asked Questions

What is the IUPAC name of (2-benzylselanyl-1-phenylethyl) N,N-diethylcarbamodithioate?
The IUPAC name of (2-benzylselanyl-1-phenylethyl) N,N-diethylcarbamodithioate (CID 138983211) is (2-benzylselanyl-1-phenylethyl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (2-benzylselanyl-1-phenylethyl) N,N-diethylcarbamodithioate?
The canonical SMILES for (2-benzylselanyl-1-phenylethyl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC(C[Se]Cc1ccccc1)c1ccccc1.
What is the InChIKey of (2-benzylselanyl-1-phenylethyl) N,N-diethylcarbamodithioate?
The InChIKey is RHWNOBOTJIBTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NS2Se/c1-3-21(4-2)20(22)23-19(18-13-9-6-10-14-18)16-24-15-17-11-7-5-8-12-17/h5-14,19H,3-4,15-16H2,1-2H3.
What are the key properties of (2-benzylselanyl-1-phenylethyl) N,N-diethylcarbamodithioate?
(2-benzylselanyl-1-phenylethyl) N,N-diethylcarbamodithioate has a molecular weight of 422.52 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylselanyl-1-phenylethyl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 138983211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).