5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide

C15H20BrNOS — CID 114892302

IUPAC5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide
SMILESCC1(C)CCC(Oc2ccc(Br)cc2C(N)=S)CC1
InChIInChI=1S/C15H20BrNOS/c1-15(2)7-5-11(6-8-15)18-13-4-3-10(16)9-12(13)14(17)19/h3-4,9,11H,5-8H2,1-2H3,(H2,17,19)
InChIKeyPOEJSXJEQRLRJP-UHFFFAOYSA-N
MW342.30 g/mol
LogP4.43
Rot. Bonds3

About 5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide

5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide (PubChem CID 114892302) has the molecular formula C15H20BrNOS and a molecular weight of 342.30 g/mol. Its IUPAC name is 5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide
PubChem CID114892302
Molecular FormulaC15H20BrNOS
Molecular Weight342.30 g/mol
Exact Mass341.04
IUPAC Name5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide
SMILESCC1(C)CCC(Oc2ccc(Br)cc2C(N)=S)CC1
InChIInChI=1S/C15H20BrNOS/c1-15(2)7-5-11(6-8-15)18-13-4-3-10(16)9-12(13)14(17)19/h3-4,9,11H,5-8H2,1-2H3,(H2,17,19)
InChIKeyPOEJSXJEQRLRJP-UHFFFAOYSA-N
XLogP4.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 114891836
5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide
CID 112741320
1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone
CID 114341240
4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide
CID 114903690
[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]methanamine
CID 114900857
5-amino-2-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114341713
5-chloro-2-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114340744
5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 114891973
5-chloro-2-cyclohexyloxybenzenecarbothioamide
CID 62493544
3-bromo-4-(4,4-dimethylcyclohexyl)oxybenzenecarboximidamide
CID 114341188
5-bromo-N'-hydroxy-2-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 114892765
5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide
CID 107929541

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide?
The IUPAC name of 5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide (CID 114892302) is 5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide is CC1(C)CCC(Oc2ccc(Br)cc2C(N)=S)CC1.
What is the InChIKey of 5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide?
The InChIKey is POEJSXJEQRLRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNOS/c1-15(2)7-5-11(6-8-15)18-13-4-3-10(16)9-12(13)14(17)19/h3-4,9,11H,5-8H2,1-2H3,(H2,17,19).
What are the key properties of 5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide?
5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide has a molecular weight of 342.30 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide is sourced from PubChem (CID 114892302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).