1-[4-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea

C18H24F3N3OS2Si — CID 86590582

IUPAC1-[4-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
SMILESCc1cc(O[Si](C)(C)C(C)(C)C)ccc1NC(=S)Nc1nc(C(F)(F)F)cs1
InChIInChI=1S/C18H24F3N3OS2Si/c1-11-9-12(25-28(5,6)17(2,3)4)7-8-13(11)22-15(26)24-16-23-14(10-27-16)18(19,20)21/h7-10H,1-6H3,(H2,22,23,24,26)
InChIKeyGSNUQBBUHPNUOE-UHFFFAOYSA-N
MW447.62 g/mol
LogP6.66
Rot. Bonds4

About 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea

1-[4-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea (PubChem CID 86590582) has the molecular formula C18H24F3N3OS2Si and a molecular weight of 447.62 g/mol. Its IUPAC name is 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea.

Molecular Properties

Compound Name1-[4-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
PubChem CID86590582
Molecular FormulaC18H24F3N3OS2Si
Molecular Weight447.62 g/mol
Exact Mass447.11
IUPAC Name1-[4-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
SMILESCc1cc(O[Si](C)(C)C(C)(C)C)ccc1NC(=S)Nc1nc(C(F)(F)F)cs1
InChIInChI=1S/C18H24F3N3OS2Si/c1-11-9-12(25-28(5,6)17(2,3)4)7-8-13(11)22-15(26)24-16-23-14(10-27-16)18(19,20)21/h7-10H,1-6H3,(H2,22,23,24,26)
InChIKeyGSNUQBBUHPNUOE-UHFFFAOYSA-N
XLogP6.66
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea?
The IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea (CID 86590582) is 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea.
What is the SMILES notation for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea?
The canonical SMILES for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea is Cc1cc(O[Si](C)(C)C(C)(C)C)ccc1NC(=S)Nc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea?
The InChIKey is GSNUQBBUHPNUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3OS2Si/c1-11-9-12(25-28(5,6)17(2,3)4)7-8-13(11)22-15(26)24-16-23-14(10-27-16)18(19,20)21/h7-10H,1-6H3,(H2,22,23,24,26).
What are the key properties of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea?
1-[4-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea has a molecular weight of 447.62 g/mol, XLogP of 6.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-methylphenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea is sourced from PubChem (CID 86590582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).