1-tert-butyl-3-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]thiourea

C17H20F3N3OS2 — CID 19979627

IUPAC1-tert-butyl-3-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]thiourea
SMILESCc1cc(Oc2nc(C(F)(F)F)cs2)cc(C)c1NC(=S)NC(C)(C)C
InChIInChI=1S/C17H20F3N3OS2/c1-9-6-11(24-15-21-12(8-26-15)17(18,19)20)7-10(2)13(9)22-14(25)23-16(3,4)5/h6-8H,1-5H3,(H2,22,23,25)
InChIKeyIREWVIZQARZCRD-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.66
Rot. Bonds3

About 1-tert-butyl-3-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]thiourea

1-tert-butyl-3-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]thiourea (PubChem CID 19979627) has the molecular formula C17H20F3N3OS2 and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-tert-butyl-3-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]thiourea
PubChem CID19979627
Molecular FormulaC17H20F3N3OS2
Molecular Weight403.50 g/mol
Exact Mass403.10
IUPAC Name1-tert-butyl-3-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]thiourea
SMILESCc1cc(Oc2nc(C(F)(F)F)cs2)cc(C)c1NC(=S)NC(C)(C)C
InChIInChI=1S/C17H20F3N3OS2/c1-9-6-11(24-15-21-12(8-26-15)17(18,19)20)7-10(2)13(9)22-14(25)23-16(3,4)5/h6-8H,1-5H3,(H2,22,23,25)
InChIKeyIREWVIZQARZCRD-UHFFFAOYSA-N
XLogP5.66
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxy-2-methylphenyl)-N'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
CID 11151749
n-(4-Methoxy-2-methylphenyl)-n'-[4-(pentafluoroethyl)-1,3-thiazol-2-yl]urea
CID 11199884
1-(4-Methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-2-thiazolyl]urea
CID 11616904
N-(4-methoxy-2-methylphenyl)-N'-[4-(trifluoromethyl)-I,3-thiazol-2-yl]thiourea
CID 11617190
N-[2,6-dimethyl-4-(4-trifluoromethylthiazol-2-yloxy)phenyl]-N'-tert-butyl-S-methylisothiourea
CID 19979632
N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine
CID 58911029
4-[3,5-bis(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 85881342
N-(4-{[tert-butyl(dimethyl)silyl]oxy}-2-methylphenyl)-N'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
CID 86590582
4-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-amine
CID 87295943
1-[2-Methyl-4-(2-trimethylsilylpropan-2-yloxy)phenyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
CID 87982344
4-[(4-fluoro-3-methylphenyl)methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine
CID 143328906
4-(4-fluoro-3-methylphenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 5141014

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]thiourea (CID 19979627) is 1-tert-butyl-3-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]thiourea is Cc1cc(Oc2nc(C(F)(F)F)cs2)cc(C)c1NC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]thiourea?
The InChIKey is IREWVIZQARZCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3OS2/c1-9-6-11(24-15-21-12(8-26-15)17(18,19)20)7-10(2)13(9)22-14(25)23-16(3,4)5/h6-8H,1-5H3,(H2,22,23,25).
What are the key properties of 1-tert-butyl-3-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]thiourea?
1-tert-butyl-3-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]thiourea has a molecular weight of 403.50 g/mol, XLogP of 5.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]thiourea is sourced from PubChem (CID 19979627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).