4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide

C16H22BrNOS — CID 114903690

IUPAC4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide
SMILESCC1CC(Oc2cc(Br)ccc2C(N)=S)CC(C)(C)C1
InChIInChI=1S/C16H22BrNOS/c1-10-6-12(9-16(2,3)8-10)19-14-7-11(17)4-5-13(14)15(18)20/h4-5,7,10,12H,6,8-9H2,1-3H3,(H2,18,20)
InChIKeyLYHASULEVQTFJH-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.68
Rot. Bonds3

About 4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide

4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide (PubChem CID 114903690) has the molecular formula C16H22BrNOS and a molecular weight of 356.33 g/mol. Its IUPAC name is 4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide
PubChem CID114903690
Molecular FormulaC16H22BrNOS
Molecular Weight356.33 g/mol
Exact Mass355.06
IUPAC Name4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide
SMILESCC1CC(Oc2cc(Br)ccc2C(N)=S)CC(C)(C)C1
InChIInChI=1S/C16H22BrNOS/c1-10-6-12(9-16(2,3)8-10)19-14-7-11(17)4-5-13(14)15(18)20/h4-5,7,10,12H,6,8-9H2,1-3H3,(H2,18,20)
InChIKeyLYHASULEVQTFJH-UHFFFAOYSA-N
XLogP4.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.68
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 4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide?
The IUPAC name of 4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide (CID 114903690) is 4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide is CC1CC(Oc2cc(Br)ccc2C(N)=S)CC(C)(C)C1.
What is the InChIKey of 4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide?
The InChIKey is LYHASULEVQTFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNOS/c1-10-6-12(9-16(2,3)8-10)19-14-7-11(17)4-5-13(14)15(18)20/h4-5,7,10,12H,6,8-9H2,1-3H3,(H2,18,20).
What are the key properties of 4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide?
4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide has a molecular weight of 356.33 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide is sourced from PubChem (CID 114903690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).