[[(6aR)-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b][1]benzothiol-6-yl]-dimethylsilyl]-tert-butylazanide;carbanide;titanium(4+)

C24H37NSSiTi — CID 162474226

IUPAC[[(6aR)-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b][1]benzothiol-6-yl]-dimethylsilyl]-tert-butylazanide;carbanide;titanium(4+)
SMILESCC(C)(C)[N-][Si](C)(C)C1C2Sc3ccccc3C2C2C=CC=C[C@H]21.[CH3-].[CH3-].[CH3-].[Ti+4]
InChIInChI=1S/C21H28NSSi.3CH3.Ti/c1-21(2,3)22-24(4,5)20-15-11-7-6-10-14(15)18-16-12-8-9-13-17(16)23-19(18)20;;;;/h6-15,18-20H,1-5H3;3*1H3;/q4*-1;+4/t14?,15-,18?,19?,20?;;;;/m1..../s1
InChIKeySNYIAKOBUWFCGV-WDLWHKPJSA-N
MW447.59 g/mol
LogP7.71
Rot. Bonds2

About [[(6aR)-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b][1]benzothiol-6-yl]-dimethylsilyl]-tert-butylazanide;carbanide;titanium(4+)

[[(6aR)-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b][1]benzothiol-6-yl]-dimethylsilyl]-tert-butylazanide;carbanide;titanium(4+) (PubChem CID 162474226) has the molecular formula C24H37NSSiTi and a molecular weight of 447.59 g/mol. Its IUPAC name is [[(6aR)-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b][1]benzothiol-6-yl]-dimethylsilyl]-tert-butylazanide;carbanide;titanium(4+).

Molecular Properties

Compound Name[[(6aR)-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b][1]benzothiol-6-yl]-dimethylsilyl]-tert-butylazanide;carbanide;titanium(4+)
PubChem CID162474226
Molecular FormulaC24H37NSSiTi
Molecular Weight447.59 g/mol
Exact Mass447.19
IUPAC Name[[(6aR)-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b][1]benzothiol-6-yl]-dimethylsilyl]-tert-butylazanide;carbanide;titanium(4+)
SMILESCC(C)(C)[N-][Si](C)(C)C1C2Sc3ccccc3C2C2C=CC=C[C@H]21.[CH3-].[CH3-].[CH3-].[Ti+4]
InChIInChI=1S/C21H28NSSi.3CH3.Ti/c1-21(2,3)22-24(4,5)20-15-11-7-6-10-14(15)18-16-12-8-9-13-17(16)23-19(18)20;;;;/h6-15,18-20H,1-5H3;3*1H3;/q4*-1;+4/t14?,15-,18?,19?,20?;;;;/m1..../s1
InChIKeySNYIAKOBUWFCGV-WDLWHKPJSA-N
XLogP7.71
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(6aR)-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b][1]benzothiol-6-yl]-dimethylsilyl]-tert-butylazanide;carbanide;titanium(4+)?
The IUPAC name of [[(6aR)-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b][1]benzothiol-6-yl]-dimethylsilyl]-tert-butylazanide;carbanide;titanium(4+) (CID 162474226) is [[(6aR)-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b][1]benzothiol-6-yl]-dimethylsilyl]-tert-butylazanide;carbanide;titanium(4+).
What is the SMILES notation for [[(6aR)-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b][1]benzothiol-6-yl]-dimethylsilyl]-tert-butylazanide;carbanide;titanium(4+)?
The canonical SMILES for [[(6aR)-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b][1]benzothiol-6-yl]-dimethylsilyl]-tert-butylazanide;carbanide;titanium(4+) is CC(C)(C)[N-][Si](C)(C)C1C2Sc3ccccc3C2C2C=CC=C[C@H]21.[CH3-].[CH3-].[CH3-].[Ti+4].
What is the InChIKey of [[(6aR)-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b][1]benzothiol-6-yl]-dimethylsilyl]-tert-butylazanide;carbanide;titanium(4+)?
The InChIKey is SNYIAKOBUWFCGV-WDLWHKPJSA-N. The full InChI is InChI=1S/C21H28NSSi.3CH3.Ti/c1-21(2,3)22-24(4,5)20-15-11-7-6-10-14(15)18-16-12-8-9-13-17(16)23-19(18)20;;;;/h6-15,18-20H,1-5H3;3*1H3;/q4*-1;+4/t14?,15-,18?,19?,20?;;;;/m1..../s1.
What are the key properties of [[(6aR)-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b][1]benzothiol-6-yl]-dimethylsilyl]-tert-butylazanide;carbanide;titanium(4+)?
[[(6aR)-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b][1]benzothiol-6-yl]-dimethylsilyl]-tert-butylazanide;carbanide;titanium(4+) has a molecular weight of 447.59 g/mol, XLogP of 7.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [[(6aR)-6,6a,10a,10b-tetrahydro-5aH-indeno[2,1-b][1]benzothiol-6-yl]-dimethylsilyl]-tert-butylazanide;carbanide;titanium(4+) is sourced from PubChem (CID 162474226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).