2-[(4-tert-butylphenoxy)methyl]-1,3-thiazole-5-carbothioamide

C15H18N2OS2 — CID 82422837

IUPAC2-[(4-tert-butylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
SMILESCC(C)(C)c1ccc(OCc2ncc(C(N)=S)s2)cc1
InChIInChI=1S/C15H18N2OS2/c1-15(2,3)10-4-6-11(7-5-10)18-9-13-17-8-12(20-13)14(16)19/h4-8H,9H2,1-3H3,(H2,16,19)
InChIKeyTXUFSUXQMDMRHU-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.65
Rot. Bonds4

About 2-[(4-tert-butylphenoxy)methyl]-1,3-thiazole-5-carbothioamide

2-[(4-tert-butylphenoxy)methyl]-1,3-thiazole-5-carbothioamide (PubChem CID 82422837) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 2-[(4-tert-butylphenoxy)methyl]-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
PubChem CID82422837
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC Name2-[(4-tert-butylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
SMILESCC(C)(C)c1ccc(OCc2ncc(C(N)=S)s2)cc1
InChIInChI=1S/C15H18N2OS2/c1-15(2,3)10-4-6-11(7-5-10)18-9-13-17-8-12(20-13)14(16)19/h4-8H,9H2,1-3H3,(H2,16,19)
InChIKeyTXUFSUXQMDMRHU-UHFFFAOYSA-N
XLogP3.65
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
CID 82422746
2-[2-(4-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbothioamide
CID 82423825
2-(2-methoxyethyl)-1,3-thiazole-5-carbothioamide
CID 82422332
3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide
CID 62895645
2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carbohydrazide
CID 82422835
4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide
CID 65247667
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]methanol
CID 82190969
4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
CID 82428859
2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine
CID 94721333
4-[(4-tert-butylphenoxy)methyl]-2-ethyl-1,3-thiazole
CID 64766048
5-[(4-tert-butylphenoxy)methyl]-2-chloropyridine
CID 28537518
4-(4-tert-butylphenoxy)butanamide
CID 82041345

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-1,3-thiazole-5-carbothioamide?
The IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-1,3-thiazole-5-carbothioamide (CID 82422837) is 2-[(4-tert-butylphenoxy)methyl]-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 2-[(4-tert-butylphenoxy)methyl]-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 2-[(4-tert-butylphenoxy)methyl]-1,3-thiazole-5-carbothioamide is CC(C)(C)c1ccc(OCc2ncc(C(N)=S)s2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenoxy)methyl]-1,3-thiazole-5-carbothioamide?
The InChIKey is TXUFSUXQMDMRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c1-15(2,3)10-4-6-11(7-5-10)18-9-13-17-8-12(20-13)14(16)19/h4-8H,9H2,1-3H3,(H2,16,19).
What are the key properties of 2-[(4-tert-butylphenoxy)methyl]-1,3-thiazole-5-carbothioamide?
2-[(4-tert-butylphenoxy)methyl]-1,3-thiazole-5-carbothioamide has a molecular weight of 306.46 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenoxy)methyl]-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82422837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).