2-propan-2-yloxane-4-carbothioamide

C9H17NOS — CID 12798670

IUPAC2-propan-2-yloxane-4-carbothioamide
SMILESCC(C)C1CC(C(N)=S)CCO1
InChIInChI=1S/C9H17NOS/c1-6(2)8-5-7(9(10)12)3-4-11-8/h6-8H,3-5H2,1-2H3,(H2,10,12)
InChIKeyCQMTWCJWOKACIK-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.72
Rot. Bonds2

About 2-propan-2-yloxane-4-carbothioamide

2-propan-2-yloxane-4-carbothioamide (PubChem CID 12798670) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 2-propan-2-yloxane-4-carbothioamide.

Molecular Properties

Compound Name2-propan-2-yloxane-4-carbothioamide
PubChem CID12798670
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name2-propan-2-yloxane-4-carbothioamide
SMILESCC(C)C1CC(C(N)=S)CCO1
InChIInChI=1S/C9H17NOS/c1-6(2)8-5-7(9(10)12)3-4-11-8/h6-8H,3-5H2,1-2H3,(H2,10,12)
InChIKeyCQMTWCJWOKACIK-UHFFFAOYSA-N
XLogP1.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.72
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-propan-2-yloxane-4-carbothioamide?
The IUPAC name of 2-propan-2-yloxane-4-carbothioamide (CID 12798670) is 2-propan-2-yloxane-4-carbothioamide.
What is the SMILES notation for 2-propan-2-yloxane-4-carbothioamide?
The canonical SMILES for 2-propan-2-yloxane-4-carbothioamide is CC(C)C1CC(C(N)=S)CCO1.
What is the InChIKey of 2-propan-2-yloxane-4-carbothioamide?
The InChIKey is CQMTWCJWOKACIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-6(2)8-5-7(9(10)12)3-4-11-8/h6-8H,3-5H2,1-2H3,(H2,10,12).
What are the key properties of 2-propan-2-yloxane-4-carbothioamide?
2-propan-2-yloxane-4-carbothioamide has a molecular weight of 187.31 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxane-4-carbothioamide is sourced from PubChem (CID 12798670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).