4-[1,3-bis[(4-fluorophenyl)methyl]-1,3-diazinane-1,3-diium-2-yl]thiadiazole

C20H22F2N4S+2 — CID 7221582

IUPAC4-[1,3-bis[(4-fluorophenyl)methyl]-1,3-diazinane-1,3-diium-2-yl]thiadiazole
SMILESFc1ccc(C[NH+]2CCC[NH+](Cc3ccc(F)cc3)C2c2csnn2)cc1
InChIInChI=1S/C20H20F2N4S/c21-17-6-2-15(3-7-17)12-25-10-1-11-26(20(25)19-14-27-24-23-19)13-16-4-8-18(22)9-5-16/h2-9,14,20H,1,10-13H2/p+2
InChIKeyKJYCQUBBXXCSPK-UHFFFAOYSA-P
MW388.49 g/mol
LogP1.39
Rot. Bonds5

About 4-[1,3-bis[(4-fluorophenyl)methyl]-1,3-diazinane-1,3-diium-2-yl]thiadiazole

4-[1,3-bis[(4-fluorophenyl)methyl]-1,3-diazinane-1,3-diium-2-yl]thiadiazole (PubChem CID 7221582) has the molecular formula C20H22F2N4S+2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 4-[1,3-bis[(4-fluorophenyl)methyl]-1,3-diazinane-1,3-diium-2-yl]thiadiazole.

Molecular Properties

Compound Name4-[1,3-bis[(4-fluorophenyl)methyl]-1,3-diazinane-1,3-diium-2-yl]thiadiazole
PubChem CID7221582
Molecular FormulaC20H22F2N4S+2
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name4-[1,3-bis[(4-fluorophenyl)methyl]-1,3-diazinane-1,3-diium-2-yl]thiadiazole
SMILESFc1ccc(C[NH+]2CCC[NH+](Cc3ccc(F)cc3)C2c2csnn2)cc1
InChIInChI=1S/C20H20F2N4S/c21-17-6-2-15(3-7-17)12-25-10-1-11-26(20(25)19-14-27-24-23-19)13-16-4-8-18(22)9-5-16/h2-9,14,20H,1,10-13H2/p+2
InChIKeyKJYCQUBBXXCSPK-UHFFFAOYSA-P
XLogP1.39
TPSA34.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-bis[(4-fluorophenyl)methyl]-1,3-diazinane-1,3-diium-2-yl]thiadiazole?
The IUPAC name of 4-[1,3-bis[(4-fluorophenyl)methyl]-1,3-diazinane-1,3-diium-2-yl]thiadiazole (CID 7221582) is 4-[1,3-bis[(4-fluorophenyl)methyl]-1,3-diazinane-1,3-diium-2-yl]thiadiazole.
What is the SMILES notation for 4-[1,3-bis[(4-fluorophenyl)methyl]-1,3-diazinane-1,3-diium-2-yl]thiadiazole?
The canonical SMILES for 4-[1,3-bis[(4-fluorophenyl)methyl]-1,3-diazinane-1,3-diium-2-yl]thiadiazole is Fc1ccc(C[NH+]2CCC[NH+](Cc3ccc(F)cc3)C2c2csnn2)cc1.
What is the InChIKey of 4-[1,3-bis[(4-fluorophenyl)methyl]-1,3-diazinane-1,3-diium-2-yl]thiadiazole?
The InChIKey is KJYCQUBBXXCSPK-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H20F2N4S/c21-17-6-2-15(3-7-17)12-25-10-1-11-26(20(25)19-14-27-24-23-19)13-16-4-8-18(22)9-5-16/h2-9,14,20H,1,10-13H2/p+2.
What are the key properties of 4-[1,3-bis[(4-fluorophenyl)methyl]-1,3-diazinane-1,3-diium-2-yl]thiadiazole?
4-[1,3-bis[(4-fluorophenyl)methyl]-1,3-diazinane-1,3-diium-2-yl]thiadiazole has a molecular weight of 388.49 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-bis[(4-fluorophenyl)methyl]-1,3-diazinane-1,3-diium-2-yl]thiadiazole is sourced from PubChem (CID 7221582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).