5-(4-methoxyanilino)-1,1,2-trimethyl-4-trimethylsilylpyrazol-1-ium-3-thione

C16H26N3OSSi+ — CID 102119592

IUPAC5-(4-methoxyanilino)-1,1,2-trimethyl-4-trimethylsilylpyrazol-1-ium-3-thione
SMILESCOc1ccc(NC2=C([Si](C)(C)C)C(=S)N(C)[N+]2(C)C)cc1
InChIInChI=1S/C16H25N3OSSi/c1-18-16(21)14(22(5,6)7)15(19(18,2)3)17-12-8-10-13(20-4)11-9-12/h8-11H,1-7H3/p+1
InChIKeyFZKXNFSOHDZGDF-UHFFFAOYSA-O
MW336.56 g/mol
LogP3.46
Rot. Bonds4

About 5-(4-methoxyanilino)-1,1,2-trimethyl-4-trimethylsilylpyrazol-1-ium-3-thione

5-(4-methoxyanilino)-1,1,2-trimethyl-4-trimethylsilylpyrazol-1-ium-3-thione (PubChem CID 102119592) has the molecular formula C16H26N3OSSi+ and a molecular weight of 336.56 g/mol. Its IUPAC name is 5-(4-methoxyanilino)-1,1,2-trimethyl-4-trimethylsilylpyrazol-1-ium-3-thione.

Molecular Properties

Compound Name5-(4-methoxyanilino)-1,1,2-trimethyl-4-trimethylsilylpyrazol-1-ium-3-thione
PubChem CID102119592
Molecular FormulaC16H26N3OSSi+
Molecular Weight336.56 g/mol
Exact Mass336.16
IUPAC Name5-(4-methoxyanilino)-1,1,2-trimethyl-4-trimethylsilylpyrazol-1-ium-3-thione
SMILESCOc1ccc(NC2=C([Si](C)(C)C)C(=S)N(C)[N+]2(C)C)cc1
InChIInChI=1S/C16H25N3OSSi/c1-18-16(21)14(22(5,6)7)15(19(18,2)3)17-12-8-10-13(20-4)11-9-12/h8-11H,1-7H3/p+1
InChIKeyFZKXNFSOHDZGDF-UHFFFAOYSA-O
XLogP3.46
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(4-methoxyanilino)-1H-1,3,5-triazine-2,4-dithione
CID 54351185
N-(4-methoxyphenyl)-2-methylpyrimidin-4-amine
CID 91342021
zinc;bis(4-(4-methoxyanilino)benzenediazonium);tetrachloride
CID 6453830
3-N,7-N,11-N-tris(4-methoxyphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene-3,7,11-triamine
CID 15982464
N-(4-methoxyphenyl)-2-methylsulfanylpyridin-3-amine
CID 53355224
N-(4-methoxyphenyl)pyridazin-3-amine
CID 121218984
N-(4-methoxyphenyl)-1,2,4-triazin-3-amine
CID 130015647
methyl 2-[4-(4-methoxyanilino)phenyl]acetate
CID 82535736
N-(4-methoxyphenyl)-4-[1,2,2-tris[4-(4-methoxyanilino)phenyl]ethenyl]aniline
CID 101376712
6-chloro-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23191
N-(4-methoxyphenyl)-3,6-dimethyl-7H-[1,2]oxazolo[5,4-c]pyridin-4-amine
CID 69188195
(4-methoxyphenyl)(113C)methyl-trimethylsilane
CID 101034579

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyanilino)-1,1,2-trimethyl-4-trimethylsilylpyrazol-1-ium-3-thione?
The IUPAC name of 5-(4-methoxyanilino)-1,1,2-trimethyl-4-trimethylsilylpyrazol-1-ium-3-thione (CID 102119592) is 5-(4-methoxyanilino)-1,1,2-trimethyl-4-trimethylsilylpyrazol-1-ium-3-thione.
What is the SMILES notation for 5-(4-methoxyanilino)-1,1,2-trimethyl-4-trimethylsilylpyrazol-1-ium-3-thione?
The canonical SMILES for 5-(4-methoxyanilino)-1,1,2-trimethyl-4-trimethylsilylpyrazol-1-ium-3-thione is COc1ccc(NC2=C([Si](C)(C)C)C(=S)N(C)[N+]2(C)C)cc1.
What is the InChIKey of 5-(4-methoxyanilino)-1,1,2-trimethyl-4-trimethylsilylpyrazol-1-ium-3-thione?
The InChIKey is FZKXNFSOHDZGDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25N3OSSi/c1-18-16(21)14(22(5,6)7)15(19(18,2)3)17-12-8-10-13(20-4)11-9-12/h8-11H,1-7H3/p+1.
What are the key properties of 5-(4-methoxyanilino)-1,1,2-trimethyl-4-trimethylsilylpyrazol-1-ium-3-thione?
5-(4-methoxyanilino)-1,1,2-trimethyl-4-trimethylsilylpyrazol-1-ium-3-thione has a molecular weight of 336.56 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyanilino)-1,1,2-trimethyl-4-trimethylsilylpyrazol-1-ium-3-thione is sourced from PubChem (CID 102119592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).