5-[(1-methylpiperidin-2-yl)methyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride

C17H22ClN3O2S — CID 3035330

IUPAC5-[(1-methylpiperidin-2-yl)methyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride
SMILESCN1CCCCC1CC1(c2ccccc2)C(=O)NC(=S)NC1=O.Cl
InChIInChI=1S/C17H21N3O2S.ClH/c1-20-10-6-5-9-13(20)11-17(12-7-3-2-4-8-12)14(21)18-16(23)19-15(17)22;/h2-4,7-8,13H,5-6,9-11H2,1H3,(H2,18,19,21,22,23);1H
InChIKeyNQUMHGDZLUSTCV-UHFFFAOYSA-N
MW367.90 g/mol
LogP1.75
Rot. Bonds3

About 5-[(1-methylpiperidin-2-yl)methyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride

5-[(1-methylpiperidin-2-yl)methyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride (PubChem CID 3035330) has the molecular formula C17H22ClN3O2S and a molecular weight of 367.90 g/mol. Its IUPAC name is 5-[(1-methylpiperidin-2-yl)methyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride.

Molecular Properties

Compound Name5-[(1-methylpiperidin-2-yl)methyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride
PubChem CID3035330
Molecular FormulaC17H22ClN3O2S
Molecular Weight367.90 g/mol
Exact Mass367.11
IUPAC Name5-[(1-methylpiperidin-2-yl)methyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride
SMILESCN1CCCCC1CC1(c2ccccc2)C(=O)NC(=S)NC1=O.Cl
InChIInChI=1S/C17H21N3O2S.ClH/c1-20-10-6-5-9-13(20)11-17(12-7-3-2-4-8-12)14(21)18-16(23)19-15(17)22;/h2-4,7-8,13H,5-6,9-11H2,1H3,(H2,18,19,21,22,23);1H
InChIKeyNQUMHGDZLUSTCV-UHFFFAOYSA-N
XLogP1.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 51.75
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-[(1-methylpiperidin-2-yl)methyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
The IUPAC name of 5-[(1-methylpiperidin-2-yl)methyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride (CID 3035330) is 5-[(1-methylpiperidin-2-yl)methyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride.
What is the SMILES notation for 5-[(1-methylpiperidin-2-yl)methyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
The canonical SMILES for 5-[(1-methylpiperidin-2-yl)methyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride is CN1CCCCC1CC1(c2ccccc2)C(=O)NC(=S)NC1=O.Cl.
What is the InChIKey of 5-[(1-methylpiperidin-2-yl)methyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
The InChIKey is NQUMHGDZLUSTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S.ClH/c1-20-10-6-5-9-13(20)11-17(12-7-3-2-4-8-12)14(21)18-16(23)19-15(17)22;/h2-4,7-8,13H,5-6,9-11H2,1H3,(H2,18,19,21,22,23);1H.
What are the key properties of 5-[(1-methylpiperidin-2-yl)methyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
5-[(1-methylpiperidin-2-yl)methyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride has a molecular weight of 367.90 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylpiperidin-2-yl)methyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride is sourced from PubChem (CID 3035330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).