5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H25N4O2S+ — CID 7367073

IUPAC5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccccc2)C(=O)C1/C=N/C1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H24N4O2S/c28-21-20(22(29)27(23(30)25-21)19-9-5-2-6-10-19)15-24-18-11-13-26(14-12-18)16-17-7-3-1-4-8-17/h1-10,15,18,20H,11-14,16H2,(H,25,28,30)/p+1/b24-15+
InChIKeyXQGNQAQTCFHIAL-BUVRLJJBSA-O
MW421.55 g/mol
LogP1.37
Rot. Bonds5

About 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7367073) has the molecular formula C23H25N4O2S+ and a molecular weight of 421.55 g/mol. Its IUPAC name is 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7367073
Molecular FormulaC23H25N4O2S+
Molecular Weight421.55 g/mol
Exact Mass421.17
IUPAC Name5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccccc2)C(=O)C1/C=N/C1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H24N4O2S/c28-21-20(22(29)27(23(30)25-21)19-9-5-2-6-10-19)15-24-18-11-13-26(14-12-18)16-17-7-3-1-4-8-17/h1-10,15,18,20H,11-14,16H2,(H,25,28,30)/p+1/b24-15+
InChIKeyXQGNQAQTCFHIAL-BUVRLJJBSA-O
XLogP1.37
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 7301613
(5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6955907
5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4120680
4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid
CID 7341313
(5R)-5-[(3-hydroxyphenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7921974
5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461760
N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide
CID 27877182
(5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7027407
(5R)-5-[[(1R,2S)-2-aminocyclohexyl]iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 11905709
(5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7368005
(5R)-5-(cyclohexyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7430403
(5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7056129

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7367073) is 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccccc2)C(=O)C1/C=N/C1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XQGNQAQTCFHIAL-BUVRLJJBSA-O. The full InChI is InChI=1S/C23H24N4O2S/c28-21-20(22(29)27(23(30)25-21)19-9-5-2-6-10-19)15-24-18-11-13-26(14-12-18)16-17-7-3-1-4-8-17/h1-10,15,18,20H,11-14,16H2,(H,25,28,30)/p+1/b24-15+.
What are the key properties of 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 421.55 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7367073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).