(5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H25N5O2S+2 — CID 7368005

IUPAC(5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)[C@@H](/C=N/CC[NH+]3CC[NH2+]CC3)C(=O)NC2=S)cc1
InChIInChI=1S/C18H23N5O2S/c1-13-2-4-14(5-3-13)23-17(25)15(16(24)21-18(23)26)12-20-8-11-22-9-6-19-7-10-22/h2-5,12,15,19H,6-11H2,1H3,(H,21,24,26)/p+2/b20-12+/t15-/m0/s1
InChIKeyXZNRKXXODYPKRZ-SLDJAQPHSA-P
MW375.50 g/mol
LogP-2.11
Rot. Bonds5

About (5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7368005) has the molecular formula C18H25N5O2S+2 and a molecular weight of 375.50 g/mol. Its IUPAC name is (5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7368005
Molecular FormulaC18H25N5O2S+2
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name(5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)[C@@H](/C=N/CC[NH+]3CC[NH2+]CC3)C(=O)NC2=S)cc1
InChIInChI=1S/C18H23N5O2S/c1-13-2-4-14(5-3-13)23-17(25)15(16(24)21-18(23)26)12-20-8-11-22-9-6-19-7-10-22/h2-5,12,15,19H,6-11H2,1H3,(H,21,24,26)/p+2/b20-12+/t15-/m0/s1
InChIKeyXZNRKXXODYPKRZ-SLDJAQPHSA-P
XLogP-2.11
TPSA82.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 5-2.11
H-Bond Donors ≤ 53
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

(5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6997926
(5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7584123
(5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367244
5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 74687811
2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7048954
(5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368142
dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7368251
(5R)-1-(4-methoxyphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367202
diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7472659
(5R)-5-[[(1R,2S)-2-aminocyclohexyl]iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 11905709
(5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40989658
(5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7182866

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7368005) is (5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)[C@@H](/C=N/CC[NH+]3CC[NH2+]CC3)C(=O)NC2=S)cc1.
What is the InChIKey of (5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XZNRKXXODYPKRZ-SLDJAQPHSA-P. The full InChI is InChI=1S/C18H23N5O2S/c1-13-2-4-14(5-3-13)23-17(25)15(16(24)21-18(23)26)12-20-8-11-22-9-6-19-7-10-22/h2-5,12,15,19H,6-11H2,1H3,(H,21,24,26)/p+2/b20-12+/t15-/m0/s1.
What are the key properties of (5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 375.50 g/mol, XLogP of -2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7368005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).