5-butyl-5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride

C12H22ClN3O2S — CID 3035298

IUPAC5-butyl-5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride
SMILESCCCCC1(CCN(C)C)C(=O)NC(=S)NC1=O.Cl
InChIInChI=1S/C12H21N3O2S.ClH/c1-4-5-6-12(7-8-15(2)3)9(16)13-11(18)14-10(12)17;/h4-8H2,1-3H3,(H2,13,14,16,17,18);1H
InChIKeyVISUESYXKIFFMZ-UHFFFAOYSA-N
MW307.85 g/mol
LogP1.07
Rot. Bonds6

About 5-butyl-5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride

5-butyl-5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride (PubChem CID 3035298) has the molecular formula C12H22ClN3O2S and a molecular weight of 307.85 g/mol. Its IUPAC name is 5-butyl-5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride.

Molecular Properties

Compound Name5-butyl-5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride
PubChem CID3035298
Molecular FormulaC12H22ClN3O2S
Molecular Weight307.85 g/mol
Exact Mass307.11
IUPAC Name5-butyl-5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride
SMILESCCCCC1(CCN(C)C)C(=O)NC(=S)NC1=O.Cl
InChIInChI=1S/C12H21N3O2S.ClH/c1-4-5-6-12(7-8-15(2)3)9(16)13-11(18)14-10(12)17;/h4-8H2,1-3H3,(H2,13,14,16,17,18);1H
InChIKeyVISUESYXKIFFMZ-UHFFFAOYSA-N
XLogP1.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
The IUPAC name of 5-butyl-5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride (CID 3035298) is 5-butyl-5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride.
What is the SMILES notation for 5-butyl-5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
The canonical SMILES for 5-butyl-5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride is CCCCC1(CCN(C)C)C(=O)NC(=S)NC1=O.Cl.
What is the InChIKey of 5-butyl-5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
The InChIKey is VISUESYXKIFFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S.ClH/c1-4-5-6-12(7-8-15(2)3)9(16)13-11(18)14-10(12)17;/h4-8H2,1-3H3,(H2,13,14,16,17,18);1H.
What are the key properties of 5-butyl-5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
5-butyl-5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride has a molecular weight of 307.85 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride is sourced from PubChem (CID 3035298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).