2-[(2-methylpropan-2-yl)oxy]benzenecarbothioamide

C11H15NOS — CID 29002040

IUPAC2-[(2-methylpropan-2-yl)oxy]benzenecarbothioamide
SMILESCC(C)(C)Oc1ccccc1C(N)=S
InChIInChI=1S/C11H15NOS/c1-11(2,3)13-9-7-5-4-6-8(9)10(12)14/h4-7H,1-3H3,(H2,12,14)
InChIKeyCPLGWUDGNGBNHG-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.50
Rot. Bonds2

About 2-[(2-methylpropan-2-yl)oxy]benzenecarbothioamide

2-[(2-methylpropan-2-yl)oxy]benzenecarbothioamide (PubChem CID 29002040) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]benzenecarbothioamide
PubChem CID29002040
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name2-[(2-methylpropan-2-yl)oxy]benzenecarbothioamide
SMILESCC(C)(C)Oc1ccccc1C(N)=S
InChIInChI=1S/C11H15NOS/c1-11(2,3)13-9-7-5-4-6-8(9)10(12)14/h4-7H,1-3H3,(H2,12,14)
InChIKeyCPLGWUDGNGBNHG-UHFFFAOYSA-N
XLogP2.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.50
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-[(2-methylpropan-2-yl)oxy]benzenecarbothioamide?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]benzenecarbothioamide (CID 29002040) is 2-[(2-methylpropan-2-yl)oxy]benzenecarbothioamide.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]benzenecarbothioamide?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]benzenecarbothioamide is CC(C)(C)Oc1ccccc1C(N)=S.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]benzenecarbothioamide?
The InChIKey is CPLGWUDGNGBNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-11(2,3)13-9-7-5-4-6-8(9)10(12)14/h4-7H,1-3H3,(H2,12,14).
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]benzenecarbothioamide?
2-[(2-methylpropan-2-yl)oxy]benzenecarbothioamide has a molecular weight of 209.31 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]benzenecarbothioamide is sourced from PubChem (CID 29002040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).