sodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene

C19H24NNaS2 — CID 154941220

IUPACsodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene
SMILESCCN(CC)C(=S)[S-].[Na+].c1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C14H14.C5H11NS2.Na/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-3-6(4-2)5(7)8;/h1-10H,11-12H2;3-4H2,1-2H3,(H,7,8);/q;;+1/p-1
InChIKeyFAADPUYDEQSKFR-UHFFFAOYSA-M
MW353.53 g/mol
LogP1.64
Rot. Bonds5

About sodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene

sodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene (PubChem CID 154941220) has the molecular formula C19H24NNaS2 and a molecular weight of 353.53 g/mol. Its IUPAC name is sodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene.

Molecular Properties

Compound Namesodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene
PubChem CID154941220
Molecular FormulaC19H24NNaS2
Molecular Weight353.53 g/mol
Exact Mass353.12
IUPAC Namesodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene
SMILESCCN(CC)C(=S)[S-].[Na+].c1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C14H14.C5H11NS2.Na/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-3-6(4-2)5(7)8;/h1-10H,11-12H2;3-4H2,1-2H3,(H,7,8);/q;;+1/p-1
InChIKeyFAADPUYDEQSKFR-UHFFFAOYSA-M
XLogP1.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

CID 6330230
CID 6330230
CID 6330227
CID 6330227
N,N-diethylcarbamodithioate
CID 28343
bis(N,N-dibenzylcarbamodithioate);zinc
CID 4641127
tris(N,N-dibenzylcarbamodithioate);lanthanum(3+)
CID 164580455
CID 19880505
CID 19880505
CID 171395735
CID 171395735
tris(N,N-diethylcarbamodithioate);ruthenium(3+)
CID 101036652
tetrakis(N,N-diethylcarbamodithioate);triiodomolybdenum
CID 5149899
bis(N,N-diethylcarbamodithioate);tin(2+);chloride
CID 21124785
bis(N,N-diethylcarbamodithioate);tin(4+);chloride
CID 21124784
carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate
CID 87217937

Frequently Asked Questions

What is the IUPAC name of sodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene?
The IUPAC name of sodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene (CID 154941220) is sodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene.
What is the SMILES notation for sodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene?
The canonical SMILES for sodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene is CCN(CC)C(=S)[S-].[Na+].c1ccc(CCc2ccccc2)cc1.
What is the InChIKey of sodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene?
The InChIKey is FAADPUYDEQSKFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14.C5H11NS2.Na/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-3-6(4-2)5(7)8;/h1-10H,11-12H2;3-4H2,1-2H3,(H,7,8);/q;;+1/p-1.
What are the key properties of sodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene?
sodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene has a molecular weight of 353.53 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene is sourced from PubChem (CID 154941220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).