4-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzenecarbothioamide

C14H16N2O2S2 — CID 63312288

IUPAC4-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzenecarbothioamide
SMILESCc1sc(=O)n(CCOc2ccc(C(N)=S)cc2)c1C
InChIInChI=1S/C14H16N2O2S2/c1-9-10(2)20-14(17)16(9)7-8-18-12-5-3-11(4-6-12)13(15)19/h3-6H,7-8H2,1-2H3,(H2,15,19)
InChIKeyRENKZBLOSGPMTR-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.24
Rot. Bonds5

About 4-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzenecarbothioamide

4-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzenecarbothioamide (PubChem CID 63312288) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 4-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzenecarbothioamide
PubChem CID63312288
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name4-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzenecarbothioamide
SMILESCc1sc(=O)n(CCOc2ccc(C(N)=S)cc2)c1C
InChIInChI=1S/C14H16N2O2S2/c1-9-10(2)20-14(17)16(9)7-8-18-12-5-3-11(4-6-12)13(15)19/h3-6H,7-8H2,1-2H3,(H2,15,19)
InChIKeyRENKZBLOSGPMTR-UHFFFAOYSA-N
XLogP2.24
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzenecarbothioamide (CID 63312288) is 4-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzenecarbothioamide is Cc1sc(=O)n(CCOc2ccc(C(N)=S)cc2)c1C.
What is the InChIKey of 4-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzenecarbothioamide?
The InChIKey is RENKZBLOSGPMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-9-10(2)20-14(17)16(9)7-8-18-12-5-3-11(4-6-12)13(15)19/h3-6H,7-8H2,1-2H3,(H2,15,19).
What are the key properties of 4-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzenecarbothioamide?
4-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzenecarbothioamide has a molecular weight of 308.43 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 63312288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).