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

C15H20ClN3O2S — CID 3035304

IUPAC5-[3-(dimethylamino)propyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride
SMILESCN(C)CCCC1(c2ccccc2)C(=O)NC(=S)NC1=O.Cl
InChIInChI=1S/C15H19N3O2S.ClH/c1-18(2)10-6-9-15(11-7-4-3-5-8-11)12(19)16-14(21)17-13(15)20;/h3-5,7-8H,6,9-10H2,1-2H3,(H2,16,17,19,20,21);1H
InChIKeyVQVNWKCNKSHYHD-UHFFFAOYSA-N
MW341.86 g/mol
LogP1.22
Rot. Bonds5

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

5-[3-(dimethylamino)propyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride (PubChem CID 3035304) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride.

Molecular Properties

Compound Name5-[3-(dimethylamino)propyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride
PubChem CID3035304
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC Name5-[3-(dimethylamino)propyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride
SMILESCN(C)CCCC1(c2ccccc2)C(=O)NC(=S)NC1=O.Cl
InChIInChI=1S/C15H19N3O2S.ClH/c1-18(2)10-6-9-15(11-7-4-3-5-8-11)12(19)16-14(21)17-13(15)20;/h3-5,7-8H,6,9-10H2,1-2H3,(H2,16,17,19,20,21);1H
InChIKeyVQVNWKCNKSHYHD-UHFFFAOYSA-N
XLogP1.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 51.22
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-[3-(dimethylamino)propyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
The IUPAC name of 5-[3-(dimethylamino)propyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride (CID 3035304) is 5-[3-(dimethylamino)propyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride.
What is the SMILES notation for 5-[3-(dimethylamino)propyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
The canonical SMILES for 5-[3-(dimethylamino)propyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride is CN(C)CCCC1(c2ccccc2)C(=O)NC(=S)NC1=O.Cl.
What is the InChIKey of 5-[3-(dimethylamino)propyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
The InChIKey is VQVNWKCNKSHYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S.ClH/c1-18(2)10-6-9-15(11-7-4-3-5-8-11)12(19)16-14(21)17-13(15)20;/h3-5,7-8H,6,9-10H2,1-2H3,(H2,16,17,19,20,21);1H.
What are the key properties of 5-[3-(dimethylamino)propyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
5-[3-(dimethylamino)propyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride has a molecular weight of 341.86 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride is sourced from PubChem (CID 3035304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).