[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-(4-fluorophenyl)carbamodithioate

C20H26FNOS2Si — CID 154606108

IUPAC[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-(4-fluorophenyl)carbamodithioate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(CSC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H26FNOS2Si/c1-20(2,3)26(4,5)23-18-12-6-15(7-13-18)14-25-19(24)22-17-10-8-16(21)9-11-17/h6-13H,14H2,1-5H3,(H,22,24)
InChIKeySVTSCCIIJGHFAJ-UHFFFAOYSA-N
MW407.65 g/mol
LogP6.84
Rot. Bonds5

About [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-(4-fluorophenyl)carbamodithioate

[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-(4-fluorophenyl)carbamodithioate (PubChem CID 154606108) has the molecular formula C20H26FNOS2Si and a molecular weight of 407.65 g/mol. Its IUPAC name is [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-(4-fluorophenyl)carbamodithioate.

Molecular Properties

Compound Name[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-(4-fluorophenyl)carbamodithioate
PubChem CID154606108
Molecular FormulaC20H26FNOS2Si
Molecular Weight407.65 g/mol
Exact Mass407.12
IUPAC Name[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-(4-fluorophenyl)carbamodithioate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(CSC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H26FNOS2Si/c1-20(2,3)26(4,5)23-18-12-6-15(7-13-18)14-25-19(24)22-17-10-8-16(21)9-11-17/h6-13H,14H2,1-5H3,(H,22,24)
InChIKeySVTSCCIIJGHFAJ-UHFFFAOYSA-N
XLogP6.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.65
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)methyl N-(4-fluorophenyl)carbamodithioate
CID 4213909
1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate
CID 3542904
2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile
CID 3849818
methyl 2-[(R)-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(4-fluoroanilino)methyl]prop-2-enoate
CID 138965368
magnesium;tert-butyl-[4-(chloromethyl)phenoxy]-dimethylsilane;hydride
CID 173072447
tert-butyl-[4-[(4-methoxyphenyl)methyl]phenoxy]-dimethylsilane
CID 23553287
[4-[(4-fluorophenyl)sulfanylcarbothioylsulfanylmethyl]phenyl] 2,2-dimethylpropanoate
CID 154606066
2-(4-fluorophenoxy)-N-[4-(2-hydroxyethyl)phenyl]-2-methylpropanamide
CID 110902168
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-methylsulfanyl-3-(trifluoromethyl)aniline
CID 140666711
tert-butyl-dimethyl-[4-(2-methylprop-2-enoxymethyl)phenoxy]silane
CID 10517786
1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 100673662
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202

Frequently Asked Questions

What is the IUPAC name of [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-(4-fluorophenyl)carbamodithioate?
The IUPAC name of [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-(4-fluorophenyl)carbamodithioate (CID 154606108) is [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-(4-fluorophenyl)carbamodithioate.
What is the SMILES notation for [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-(4-fluorophenyl)carbamodithioate?
The canonical SMILES for [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-(4-fluorophenyl)carbamodithioate is CC(C)(C)[Si](C)(C)Oc1ccc(CSC(=S)Nc2ccc(F)cc2)cc1.
What is the InChIKey of [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-(4-fluorophenyl)carbamodithioate?
The InChIKey is SVTSCCIIJGHFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNOS2Si/c1-20(2,3)26(4,5)23-18-12-6-15(7-13-18)14-25-19(24)22-17-10-8-16(21)9-11-17/h6-13H,14H2,1-5H3,(H,22,24).
What are the key properties of [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-(4-fluorophenyl)carbamodithioate?
[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-(4-fluorophenyl)carbamodithioate has a molecular weight of 407.65 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-(4-fluorophenyl)carbamodithioate is sourced from PubChem (CID 154606108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).