2-[(2-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide

C12H12N2OS2 — CID 82422746

IUPAC2-[(2-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
SMILESCc1ccccc1OCc1ncc(C(N)=S)s1
InChIInChI=1S/C12H12N2OS2/c1-8-4-2-3-5-9(8)15-7-11-14-6-10(17-11)12(13)16/h2-6H,7H2,1H3,(H2,13,16)
InChIKeyHUSYEKUDEGWFCP-UHFFFAOYSA-N
MW264.38 g/mol
LogP2.66
Rot. Bonds4

About 2-[(2-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide

2-[(2-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide (PubChem CID 82422746) has the molecular formula C12H12N2OS2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 2-[(2-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name2-[(2-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
PubChem CID82422746
Molecular FormulaC12H12N2OS2
Molecular Weight264.38 g/mol
Exact Mass264.04
IUPAC Name2-[(2-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
SMILESCc1ccccc1OCc1ncc(C(N)=S)s1
InChIInChI=1S/C12H12N2OS2/c1-8-4-2-3-5-9(8)15-7-11-14-6-10(17-11)12(13)16/h2-6H,7H2,1H3,(H2,13,16)
InChIKeyHUSYEKUDEGWFCP-UHFFFAOYSA-N
XLogP2.66
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 52.66
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-thiazol-5-yl]methanol
CID 82190879
2-[(4-tert-butylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
CID 82422837
2-[2-(2-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carbothioamide
CID 82423853
2-[2-(2-methylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82191076
2-(2-methoxyethyl)-1,3-thiazole-5-carbothioamide
CID 82422332
2-[(2-methylphenoxy)methyl]-4-propyl-1,3-thiazole-5-carboximidamide
CID 82431812
2-[(2-ethylphenoxy)methyl]-1,3-thiazole-5-carbohydrazide
CID 82422860
N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82422739
2-[(2-fluorophenoxy)methyl]-5-methyl-1,3-thiazole
CID 117188220
N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-2-amine
CID 82422743
2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazole-5-carbohydrazide
CID 82422937
[4-methyl-2-[(2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanamine
CID 28813835

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide?
The IUPAC name of 2-[(2-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide (CID 82422746) is 2-[(2-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 2-[(2-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 2-[(2-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide is Cc1ccccc1OCc1ncc(C(N)=S)s1.
What is the InChIKey of 2-[(2-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide?
The InChIKey is HUSYEKUDEGWFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS2/c1-8-4-2-3-5-9(8)15-7-11-14-6-10(17-11)12(13)16/h2-6H,7H2,1H3,(H2,13,16).
What are the key properties of 2-[(2-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide?
2-[(2-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide has a molecular weight of 264.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82422746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).