1-[2-[4-[5-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-diazinane-2-thione;dihydrochloride

C25H32Cl2F2N4S — CID 19037268

IUPAC1-[2-[4-[5-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-diazinane-2-thione;dihydrochloride
SMILESCl.Cl.Fc1ccc(C2CC(N3CCN(CCN4CCCNC4=S)CC3)c3ccc(F)cc32)cc1
InChIInChI=1S/C25H30F2N4S.2ClH/c26-19-4-2-18(3-5-19)22-17-24(21-7-6-20(27)16-23(21)22)30-13-10-29(11-14-30)12-15-31-9-1-8-28-25(31)32;;/h2-7,16,22,24H,1,8-15,17H2,(H,28,32);2*1H
InChIKeyFGCSDJPWLRIEKG-UHFFFAOYSA-N
MW529.53 g/mol
LogP4.58
Rot. Bonds5

About 1-[2-[4-[5-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-diazinane-2-thione;dihydrochloride

1-[2-[4-[5-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-diazinane-2-thione;dihydrochloride (PubChem CID 19037268) has the molecular formula C25H32Cl2F2N4S and a molecular weight of 529.53 g/mol. Its IUPAC name is 1-[2-[4-[5-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-diazinane-2-thione;dihydrochloride.

Molecular Properties

Compound Name1-[2-[4-[5-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-diazinane-2-thione;dihydrochloride
PubChem CID19037268
Molecular FormulaC25H32Cl2F2N4S
Molecular Weight529.53 g/mol
Exact Mass528.17
IUPAC Name1-[2-[4-[5-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-diazinane-2-thione;dihydrochloride
SMILESCl.Cl.Fc1ccc(C2CC(N3CCN(CCN4CCCNC4=S)CC3)c3ccc(F)cc32)cc1
InChIInChI=1S/C25H30F2N4S.2ClH/c26-19-4-2-18(3-5-19)22-17-24(21-7-6-20(27)16-23(21)22)30-13-10-29(11-14-30)12-15-31-9-1-8-28-25(31)32;;/h2-7,16,22,24H,1,8-15,17H2,(H,28,32);2*1H
InChIKeyFGCSDJPWLRIEKG-UHFFFAOYSA-N
XLogP4.58
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[2-[4-[5-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-diazinane-2-thione;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-diazinane-2-thione;dihydrochloride?
The IUPAC name of 1-[2-[4-[5-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-diazinane-2-thione;dihydrochloride (CID 19037268) is 1-[2-[4-[5-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-diazinane-2-thione;dihydrochloride.
What is the SMILES notation for 1-[2-[4-[5-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-diazinane-2-thione;dihydrochloride?
The canonical SMILES for 1-[2-[4-[5-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-diazinane-2-thione;dihydrochloride is Cl.Cl.Fc1ccc(C2CC(N3CCN(CCN4CCCNC4=S)CC3)c3ccc(F)cc32)cc1.
What is the InChIKey of 1-[2-[4-[5-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-diazinane-2-thione;dihydrochloride?
The InChIKey is FGCSDJPWLRIEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4S.2ClH/c26-19-4-2-18(3-5-19)22-17-24(21-7-6-20(27)16-23(21)22)30-13-10-29(11-14-30)12-15-31-9-1-8-28-25(31)32;;/h2-7,16,22,24H,1,8-15,17H2,(H,28,32);2*1H.
What are the key properties of 1-[2-[4-[5-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-diazinane-2-thione;dihydrochloride?
1-[2-[4-[5-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-diazinane-2-thione;dihydrochloride has a molecular weight of 529.53 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-diazinane-2-thione;dihydrochloride is sourced from PubChem (CID 19037268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).