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

C20H27ClN2OS2 — CID 87179395

IUPACN-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-ethoxybenzenecarbothioamide
SMILESCCOc1ccc(Cl)cc1C(=S)/N=c1/sc(C(C)(C)C)cn1CC(C)C
InChIInChI=1S/C20H27ClN2OS2/c1-7-24-16-9-8-14(21)10-15(16)18(25)22-19-23(11-13(2)3)12-17(26-19)20(4,5)6/h8-10,12-13H,7,11H2,1-6H3/b22-19+
InChIKeyXZUHASZVCUTYTH-ZBJSNUHESA-N
MW411.04 g/mol
LogP5.83
Rot. Bonds5

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

N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-ethoxybenzenecarbothioamide (PubChem CID 87179395) has the molecular formula C20H27ClN2OS2 and a molecular weight of 411.04 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-ethoxybenzenecarbothioamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-ethoxybenzenecarbothioamide
PubChem CID87179395
Molecular FormulaC20H27ClN2OS2
Molecular Weight411.04 g/mol
Exact Mass410.13
IUPAC NameN-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-ethoxybenzenecarbothioamide
SMILESCCOc1ccc(Cl)cc1C(=S)/N=c1/sc(C(C)(C)C)cn1CC(C)C
InChIInChI=1S/C20H27ClN2OS2/c1-7-24-16-9-8-14(21)10-15(16)18(25)22-19-23(11-13(2)3)12-17(26-19)20(4,5)6/h8-10,12-13H,7,11H2,1-6H3/b22-19+
InChIKeyXZUHASZVCUTYTH-ZBJSNUHESA-N
XLogP5.83
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.04
LogP ≤ 55.83
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-ethoxybenzenecarbothioamide?
The IUPAC name of N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-ethoxybenzenecarbothioamide (CID 87179395) is N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-ethoxybenzenecarbothioamide.
What is the SMILES notation for N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-ethoxybenzenecarbothioamide?
The canonical SMILES for N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-ethoxybenzenecarbothioamide is CCOc1ccc(Cl)cc1C(=S)/N=c1/sc(C(C)(C)C)cn1CC(C)C.
What is the InChIKey of N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-ethoxybenzenecarbothioamide?
The InChIKey is XZUHASZVCUTYTH-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H27ClN2OS2/c1-7-24-16-9-8-14(21)10-15(16)18(25)22-19-23(11-13(2)3)12-17(26-19)20(4,5)6/h8-10,12-13H,7,11H2,1-6H3/b22-19+.
What are the key properties of N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-ethoxybenzenecarbothioamide?
N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-ethoxybenzenecarbothioamide has a molecular weight of 411.04 g/mol, XLogP of 5.83, 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-ethoxybenzenecarbothioamide is sourced from PubChem (CID 87179395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).