N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-cyclopropyloxybenzenecarbothioamide

C21H27ClN2OS2 — CID 87179626

IUPACN-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-cyclopropyloxybenzenecarbothioamide
SMILESCC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=S)c1cc(Cl)ccc1OC1CC1
InChIInChI=1S/C21H27ClN2OS2/c1-13(2)11-24-12-18(21(3,4)5)27-20(24)23-19(26)16-10-14(22)6-9-17(16)25-15-7-8-15/h6,9-10,12-13,15H,7-8,11H2,1-5H3/b23-20-
InChIKeyZPQGUOURJLWQEY-ATJXCDBQSA-N
MW423.05 g/mol
LogP5.97
Rot. Bonds5

About N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-cyclopropyloxybenzenecarbothioamide

N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-cyclopropyloxybenzenecarbothioamide (PubChem CID 87179626) has the molecular formula C21H27ClN2OS2 and a molecular weight of 423.05 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-cyclopropyloxybenzenecarbothioamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-cyclopropyloxybenzenecarbothioamide
PubChem CID87179626
Molecular FormulaC21H27ClN2OS2
Molecular Weight423.05 g/mol
Exact Mass422.13
IUPAC NameN-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-cyclopropyloxybenzenecarbothioamide
SMILESCC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=S)c1cc(Cl)ccc1OC1CC1
InChIInChI=1S/C21H27ClN2OS2/c1-13(2)11-24-12-18(21(3,4)5)27-20(24)23-19(26)16-10-14(22)6-9-17(16)25-15-7-8-15/h6,9-10,12-13,15H,7-8,11H2,1-5H3/b23-20-
InChIKeyZPQGUOURJLWQEY-ATJXCDBQSA-N
XLogP5.97
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.05
LogP ≤ 55.97
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-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-cyclopropyloxybenzenecarbothioamide?
The IUPAC name of N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-cyclopropyloxybenzenecarbothioamide (CID 87179626) is N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-cyclopropyloxybenzenecarbothioamide.
What is the SMILES notation for N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-cyclopropyloxybenzenecarbothioamide?
The canonical SMILES for N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-cyclopropyloxybenzenecarbothioamide is CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=S)c1cc(Cl)ccc1OC1CC1.
What is the InChIKey of N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-cyclopropyloxybenzenecarbothioamide?
The InChIKey is ZPQGUOURJLWQEY-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H27ClN2OS2/c1-13(2)11-24-12-18(21(3,4)5)27-20(24)23-19(26)16-10-14(22)6-9-17(16)25-15-7-8-15/h6,9-10,12-13,15H,7-8,11H2,1-5H3/b23-20-.
What are the key properties of N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-cyclopropyloxybenzenecarbothioamide?
N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-cyclopropyloxybenzenecarbothioamide has a molecular weight of 423.05 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-cyclopropyloxybenzenecarbothioamide is sourced from PubChem (CID 87179626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).