N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzenecarbothioamide

C21H25F4N3OS — CID 87421350

IUPACN-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzenecarbothioamide
SMILESCn1c(C(C)(C)C)c/c(=N\C(=S)c2cccc(C(F)(F)F)c2F)n1C[C@H]1CCCO1
InChIInChI=1S/C21H25F4N3OS/c1-20(2,3)16-11-17(28(27(16)4)12-13-7-6-10-29-13)26-19(30)14-8-5-9-15(18(14)22)21(23,24)25/h5,8-9,11,13H,6-7,10,12H2,1-4H3/b26-17+/t13-/m1/s1
InChIKeyZFAXRXNLVIZMEG-DQTAITQGSA-N
MW443.51 g/mol
LogP4.74
Rot. Bonds3

About N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzenecarbothioamide

N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzenecarbothioamide (PubChem CID 87421350) has the molecular formula C21H25F4N3OS and a molecular weight of 443.51 g/mol. Its IUPAC name is N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzenecarbothioamide
PubChem CID87421350
Molecular FormulaC21H25F4N3OS
Molecular Weight443.51 g/mol
Exact Mass443.17
IUPAC NameN-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzenecarbothioamide
SMILESCn1c(C(C)(C)C)c/c(=N\C(=S)c2cccc(C(F)(F)F)c2F)n1C[C@H]1CCCO1
InChIInChI=1S/C21H25F4N3OS/c1-20(2,3)16-11-17(28(27(16)4)12-13-7-6-10-29-13)26-19(30)14-8-5-9-15(18(14)22)21(23,24)25/h5,8-9,11,13H,6-7,10,12H2,1-4H3/b26-17+/t13-/m1/s1
InChIKeyZFAXRXNLVIZMEG-DQTAITQGSA-N
XLogP4.74
TPSA31.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzenecarbothioamide (CID 87421350) is N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzenecarbothioamide is Cn1c(C(C)(C)C)c/c(=N\C(=S)c2cccc(C(F)(F)F)c2F)n1C[C@H]1CCCO1.
What is the InChIKey of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is ZFAXRXNLVIZMEG-DQTAITQGSA-N. The full InChI is InChI=1S/C21H25F4N3OS/c1-20(2,3)16-11-17(28(27(16)4)12-13-7-6-10-29-13)26-19(30)14-8-5-9-15(18(14)22)21(23,24)25/h5,8-9,11,13H,6-7,10,12H2,1-4H3/b26-17+/t13-/m1/s1.
What are the key properties of N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzenecarbothioamide?
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 443.51 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 87421350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).