(1,4-dihydroxynaphthalen-2-yl) N,N-diethylcarbamodithioate

C15H17NO2S2 — CID 126551607

IUPAC(1,4-dihydroxynaphthalen-2-yl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1cc(O)c2ccccc2c1O
InChIInChI=1S/C15H17NO2S2/c1-3-16(4-2)15(19)20-13-9-12(17)10-7-5-6-8-11(10)14(13)18/h5-9,17-18H,3-4H2,1-2H3
InChIKeyPSGCOTGWPVPHKM-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.97
Rot. Bonds3

About (1,4-dihydroxynaphthalen-2-yl) N,N-diethylcarbamodithioate

(1,4-dihydroxynaphthalen-2-yl) N,N-diethylcarbamodithioate (PubChem CID 126551607) has the molecular formula C15H17NO2S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is (1,4-dihydroxynaphthalen-2-yl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(1,4-dihydroxynaphthalen-2-yl) N,N-diethylcarbamodithioate
PubChem CID126551607
Molecular FormulaC15H17NO2S2
Molecular Weight307.44 g/mol
Exact Mass307.07
IUPAC Name(1,4-dihydroxynaphthalen-2-yl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1cc(O)c2ccccc2c1O
InChIInChI=1S/C15H17NO2S2/c1-3-16(4-2)15(19)20-13-9-12(17)10-7-5-6-8-11(10)14(13)18/h5-9,17-18H,3-4H2,1-2H3
InChIKeyPSGCOTGWPVPHKM-UHFFFAOYSA-N
XLogP3.97
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,4-dihydroxynaphthalen-2-yl) N,N-diethylcarbamodithioate?
The IUPAC name of (1,4-dihydroxynaphthalen-2-yl) N,N-diethylcarbamodithioate (CID 126551607) is (1,4-dihydroxynaphthalen-2-yl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (1,4-dihydroxynaphthalen-2-yl) N,N-diethylcarbamodithioate?
The canonical SMILES for (1,4-dihydroxynaphthalen-2-yl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)Sc1cc(O)c2ccccc2c1O.
What is the InChIKey of (1,4-dihydroxynaphthalen-2-yl) N,N-diethylcarbamodithioate?
The InChIKey is PSGCOTGWPVPHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S2/c1-3-16(4-2)15(19)20-13-9-12(17)10-7-5-6-8-11(10)14(13)18/h5-9,17-18H,3-4H2,1-2H3.
What are the key properties of (1,4-dihydroxynaphthalen-2-yl) N,N-diethylcarbamodithioate?
(1,4-dihydroxynaphthalen-2-yl) N,N-diethylcarbamodithioate has a molecular weight of 307.44 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dihydroxynaphthalen-2-yl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 126551607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).