4-(methoxymethyl)-2-(oxolan-2-yl)-1,3-thiazole-5-carbothioamide

C10H14N2O2S2 — CID 82440935

IUPAC4-(methoxymethyl)-2-(oxolan-2-yl)-1,3-thiazole-5-carbothioamide
SMILESCOCc1nc(C2CCCO2)sc1C(N)=S
InChIInChI=1S/C10H14N2O2S2/c1-13-5-6-8(9(11)15)16-10(12-6)7-3-2-4-14-7/h7H,2-5H2,1H3,(H2,11,15)
InChIKeyMLBBANYVXLJUDU-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.78
Rot. Bonds4

About 4-(methoxymethyl)-2-(oxolan-2-yl)-1,3-thiazole-5-carbothioamide

4-(methoxymethyl)-2-(oxolan-2-yl)-1,3-thiazole-5-carbothioamide (PubChem CID 82440935) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-(methoxymethyl)-2-(oxolan-2-yl)-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name4-(methoxymethyl)-2-(oxolan-2-yl)-1,3-thiazole-5-carbothioamide
PubChem CID82440935
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Name4-(methoxymethyl)-2-(oxolan-2-yl)-1,3-thiazole-5-carbothioamide
SMILESCOCc1nc(C2CCCO2)sc1C(N)=S
InChIInChI=1S/C10H14N2O2S2/c1-13-5-6-8(9(11)15)16-10(12-6)7-3-2-4-14-7/h7H,2-5H2,1H3,(H2,11,15)
InChIKeyMLBBANYVXLJUDU-UHFFFAOYSA-N
XLogP1.78
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.78
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-(methoxymethyl)-2-(oxolan-2-yl)-1,3-thiazole-5-carbothioamide?
The IUPAC name of 4-(methoxymethyl)-2-(oxolan-2-yl)-1,3-thiazole-5-carbothioamide (CID 82440935) is 4-(methoxymethyl)-2-(oxolan-2-yl)-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 4-(methoxymethyl)-2-(oxolan-2-yl)-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 4-(methoxymethyl)-2-(oxolan-2-yl)-1,3-thiazole-5-carbothioamide is COCc1nc(C2CCCO2)sc1C(N)=S.
What is the InChIKey of 4-(methoxymethyl)-2-(oxolan-2-yl)-1,3-thiazole-5-carbothioamide?
The InChIKey is MLBBANYVXLJUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-13-5-6-8(9(11)15)16-10(12-6)7-3-2-4-14-7/h7H,2-5H2,1H3,(H2,11,15).
What are the key properties of 4-(methoxymethyl)-2-(oxolan-2-yl)-1,3-thiazole-5-carbothioamide?
4-(methoxymethyl)-2-(oxolan-2-yl)-1,3-thiazole-5-carbothioamide has a molecular weight of 258.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-2-(oxolan-2-yl)-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82440935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).