(5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H24FN5O2S+2 — CID 7584123

IUPAC(5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)[C@@H]1/C=N/CC[NH+]1CC[NH2+]CC1
InChIInChI=1S/C18H22FN5O2S/c19-14-3-1-13(2-4-14)12-24-17(26)15(16(25)22-18(24)27)11-21-7-10-23-8-5-20-6-9-23/h1-4,11,15,20H,5-10,12H2,(H,22,25,27)/p+2/b21-11+/t15-/m1/s1
InChIKeySEKWQNFDRPAVSN-UGVMZYNRSA-P
MW393.49 g/mol
LogP-2.28
Rot. Bonds6

About (5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7584123) has the molecular formula C18H24FN5O2S+2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7584123
Molecular FormulaC18H24FN5O2S+2
Molecular Weight393.49 g/mol
Exact Mass393.16
IUPAC Name(5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)[C@@H]1/C=N/CC[NH+]1CC[NH2+]CC1
InChIInChI=1S/C18H22FN5O2S/c19-14-3-1-13(2-4-14)12-24-17(26)15(16(25)22-18(24)27)11-21-7-10-23-8-5-20-6-9-23/h1-4,11,15,20H,5-10,12H2,(H,22,25,27)/p+2/b21-11+/t15-/m1/s1
InChIKeySEKWQNFDRPAVSN-UGVMZYNRSA-P
XLogP-2.28
TPSA82.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 5-2.28
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

(5S)-1-(4-methylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7368005
(5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6997926
1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7474534
diethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7461090
(5R)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7509804
(5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367244
2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7546347
5-[2-(diethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 7461091
1-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461730
(5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368142
(5S)-1-[(2R)-butan-2-yl]-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7474444
(5R)-1-(2-fluorophenyl)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7301618

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7584123) is (5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)[C@@H]1/C=N/CC[NH+]1CC[NH2+]CC1.
What is the InChIKey of (5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SEKWQNFDRPAVSN-UGVMZYNRSA-P. The full InChI is InChI=1S/C18H22FN5O2S/c19-14-3-1-13(2-4-14)12-24-17(26)15(16(25)22-18(24)27)11-21-7-10-23-8-5-20-6-9-23/h1-4,11,15,20H,5-10,12H2,(H,22,25,27)/p+2/b21-11+/t15-/m1/s1.
What are the key properties of (5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 393.49 g/mol, XLogP of -2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7584123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).