(2-oxo-1,2-diphenylethyl) N,N-diethylcarbamodithioate

C19H21NOS2 — CID 5007261

IUPAC(2-oxo-1,2-diphenylethyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NOS2/c1-3-20(4-2)19(22)23-18(16-13-9-6-10-14-16)17(21)15-11-7-5-8-12-15/h5-14,18H,3-4H2,1-2H3
InChIKeyNGQKUDOEPPQSBC-UHFFFAOYSA-N
MW343.52 g/mol
LogP4.97
Rot. Bonds6

About (2-oxo-1,2-diphenylethyl) N,N-diethylcarbamodithioate

(2-oxo-1,2-diphenylethyl) N,N-diethylcarbamodithioate (PubChem CID 5007261) has the molecular formula C19H21NOS2 and a molecular weight of 343.52 g/mol. Its IUPAC name is (2-oxo-1,2-diphenylethyl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(2-oxo-1,2-diphenylethyl) N,N-diethylcarbamodithioate
PubChem CID5007261
Molecular FormulaC19H21NOS2
Molecular Weight343.52 g/mol
Exact Mass343.11
IUPAC Name(2-oxo-1,2-diphenylethyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NOS2/c1-3-20(4-2)19(22)23-18(16-13-9-6-10-14-16)17(21)15-11-7-5-8-12-15/h5-14,18H,3-4H2,1-2H3
InChIKeyNGQKUDOEPPQSBC-UHFFFAOYSA-N
XLogP4.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 11061
Pkm2-IN-1
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Diethyl-dithiocarbamic acid 2-oxo-2-phenyl-ethyl ester
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2-Oxo-2-phenylethyl 2,6-dimethylmorpholine-4-carbodithioate
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Benzeneethanethioic acid, alpha-phenyl-, S-(2-(diethylamino)ethyl) ester, hydrochloride (1:1)
CID 11060
2-(2,6-difluorophenyl)-2-oxoethyl tetrahydro-1(2H)-pyridinecarbodithioate
CID 2726488
Phenacyl piperidine-1-carbodithioate
CID 325090
2-Oxo-2-phenylethyl thiomorpholine-4-carbodithioate
CID 744440
[2-(dimethylcarbamothioylsulfanylmethyl)-3-(2-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate
CID 73388792
Diprofene
CID 17032

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,2-diphenylethyl) N,N-diethylcarbamodithioate?
The IUPAC name of (2-oxo-1,2-diphenylethyl) N,N-diethylcarbamodithioate (CID 5007261) is (2-oxo-1,2-diphenylethyl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (2-oxo-1,2-diphenylethyl) N,N-diethylcarbamodithioate?
The canonical SMILES for (2-oxo-1,2-diphenylethyl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2-oxo-1,2-diphenylethyl) N,N-diethylcarbamodithioate?
The InChIKey is NGQKUDOEPPQSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS2/c1-3-20(4-2)19(22)23-18(16-13-9-6-10-14-16)17(21)15-11-7-5-8-12-15/h5-14,18H,3-4H2,1-2H3.
What are the key properties of (2-oxo-1,2-diphenylethyl) N,N-diethylcarbamodithioate?
(2-oxo-1,2-diphenylethyl) N,N-diethylcarbamodithioate has a molecular weight of 343.52 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,2-diphenylethyl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 5007261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).