ethylthiourea;rhenium;trihexafluorophosphate

C18H48F18N12P3ReS6-3 — CID 11073243

IUPACethylthiourea;rhenium;trihexafluorophosphate
SMILESCCNC(N)=S.CCNC(N)=S.CCNC(N)=S.CCNC(N)=S.CCNC(N)=S.CCNC(N)=S.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Re]
InChIInChI=1S/6C3H8N2S.3F6P.Re/c6*1-2-5-3(4)6;3*1-7(2,3,4,5)6;/h6*2H2,1H3,(H3,4,5,6);;;;/q;;;;;;3*-1;
InChIKeyQHIGIQWBMAOFCG-UHFFFAOYSA-N
MW1246.16 g/mol
LogP9.18
Rot. Bonds6

About ethylthiourea;rhenium;trihexafluorophosphate

ethylthiourea;rhenium;trihexafluorophosphate (PubChem CID 11073243) has the molecular formula C18H48F18N12P3ReS6-3 and a molecular weight of 1246.16 g/mol. Its IUPAC name is ethylthiourea;rhenium;trihexafluorophosphate.

Molecular Properties

Compound Nameethylthiourea;rhenium;trihexafluorophosphate
PubChem CID11073243
Molecular FormulaC18H48F18N12P3ReS6-3
Molecular Weight1246.16 g/mol
Exact Mass1246.09
IUPAC Nameethylthiourea;rhenium;trihexafluorophosphate
SMILESCCNC(N)=S.CCNC(N)=S.CCNC(N)=S.CCNC(N)=S.CCNC(N)=S.CCNC(N)=S.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Re]
InChIInChI=1S/6C3H8N2S.3F6P.Re/c6*1-2-5-3(4)6;3*1-7(2,3,4,5)6;/h6*2H2,1H3,(H3,4,5,6);;;;/q;;;;;;3*-1;
InChIKeyQHIGIQWBMAOFCG-UHFFFAOYSA-N
XLogP9.18
TPSA228.30 Ų
H-Bond Donors12
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.16
LogP ≤ 59.18
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethylthiourea;rhenium;trihexafluorophosphate?
The IUPAC name of ethylthiourea;rhenium;trihexafluorophosphate (CID 11073243) is ethylthiourea;rhenium;trihexafluorophosphate.
What is the SMILES notation for ethylthiourea;rhenium;trihexafluorophosphate?
The canonical SMILES for ethylthiourea;rhenium;trihexafluorophosphate is CCNC(N)=S.CCNC(N)=S.CCNC(N)=S.CCNC(N)=S.CCNC(N)=S.CCNC(N)=S.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Re].
What is the InChIKey of ethylthiourea;rhenium;trihexafluorophosphate?
The InChIKey is QHIGIQWBMAOFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/6C3H8N2S.3F6P.Re/c6*1-2-5-3(4)6;3*1-7(2,3,4,5)6;/h6*2H2,1H3,(H3,4,5,6);;;;/q;;;;;;3*-1;.
What are the key properties of ethylthiourea;rhenium;trihexafluorophosphate?
ethylthiourea;rhenium;trihexafluorophosphate has a molecular weight of 1246.16 g/mol, XLogP of 9.18, 6 rotatable bonds, 12 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethylthiourea;rhenium;trihexafluorophosphate is sourced from PubChem (CID 11073243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).