2-methyloxane-4-carbothioamide

C7H13NOS — CID 13197202

IUPAC2-methyloxane-4-carbothioamide
SMILESCC1CC(C(N)=S)CCO1
InChIInChI=1S/C7H13NOS/c1-5-4-6(7(8)10)2-3-9-5/h5-6H,2-4H2,1H3,(H2,8,10)
InChIKeyJHARUVYBOXKZPB-UHFFFAOYSA-N
MW159.25 g/mol
LogP1.09
Rot. Bonds1

About 2-methyloxane-4-carbothioamide

2-methyloxane-4-carbothioamide (PubChem CID 13197202) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 2-methyloxane-4-carbothioamide.

Molecular Properties

Compound Name2-methyloxane-4-carbothioamide
PubChem CID13197202
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name2-methyloxane-4-carbothioamide
SMILESCC1CC(C(N)=S)CCO1
InChIInChI=1S/C7H13NOS/c1-5-4-6(7(8)10)2-3-9-5/h5-6H,2-4H2,1H3,(H2,8,10)
InChIKeyJHARUVYBOXKZPB-UHFFFAOYSA-N
XLogP1.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-methyloxane-4-carbothioamide?
The IUPAC name of 2-methyloxane-4-carbothioamide (CID 13197202) is 2-methyloxane-4-carbothioamide.
What is the SMILES notation for 2-methyloxane-4-carbothioamide?
The canonical SMILES for 2-methyloxane-4-carbothioamide is CC1CC(C(N)=S)CCO1.
What is the InChIKey of 2-methyloxane-4-carbothioamide?
The InChIKey is JHARUVYBOXKZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-5-4-6(7(8)10)2-3-9-5/h5-6H,2-4H2,1H3,(H2,8,10).
What are the key properties of 2-methyloxane-4-carbothioamide?
2-methyloxane-4-carbothioamide has a molecular weight of 159.25 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloxane-4-carbothioamide is sourced from PubChem (CID 13197202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).