[(1R)-1-phenylethyl] N,N-diethylcarbamodithioate

C13H19NS2 — CID 150585261

IUPAC[(1R)-1-phenylethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C)c1ccccc1
InChIInChI=1S/C13H19NS2/c1-4-14(5-2)13(15)16-11(3)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m1/s1
InChIKeyIORXXJYXFUOEKV-LLVKDONJSA-N
MW253.44 g/mol
LogP4.11
Rot. Bonds4

About [(1R)-1-phenylethyl] N,N-diethylcarbamodithioate

[(1R)-1-phenylethyl] N,N-diethylcarbamodithioate (PubChem CID 150585261) has the molecular formula C13H19NS2 and a molecular weight of 253.44 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N,N-diethylcarbamodithioate
PubChem CID150585261
Molecular FormulaC13H19NS2
Molecular Weight253.44 g/mol
Exact Mass253.10
IUPAC Name[(1R)-1-phenylethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C)c1ccccc1
InChIInChI=1S/C13H19NS2/c1-4-14(5-2)13(15)16-11(3)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m1/s1
InChIKeyIORXXJYXFUOEKV-LLVKDONJSA-N
XLogP4.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenylpropyl N,N-diethylcarbamodithioate
CID 150642296
(2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate
CID 46689906
(2-benzylselanyl-1-phenylethyl) N,N-diethylcarbamodithioate
CID 138983211
butylsulfanyl(1-phenylethylsulfanyl)methanethione
CID 87857320
[(1S)-1-(2-phenylpyrrol-1-yl)ethyl] N,N-diethylcarbamodithioate
CID 40537021
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
CID 8818276
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
CID 7841320
phenylsulfanyl N,N-diethylcarbamodithioate
CID 134989434
S-(1-phenylethyl) 2-oxopropanethioate
CID 88562962
ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate
CID 169440158
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 9461185
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate
CID 7841436

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [(1R)-1-phenylethyl] N,N-diethylcarbamodithioate (CID 150585261) is [(1R)-1-phenylethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(1R)-1-phenylethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(1R)-1-phenylethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@H](C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] N,N-diethylcarbamodithioate?
The InChIKey is IORXXJYXFUOEKV-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19NS2/c1-4-14(5-2)13(15)16-11(3)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N,N-diethylcarbamodithioate?
[(1R)-1-phenylethyl] N,N-diethylcarbamodithioate has a molecular weight of 253.44 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 150585261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).