2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide

C12H16BrNOS — CID 107278327

IUPAC2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide
SMILESCCC(C)(C)Oc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C12H16BrNOS/c1-4-12(2,3)15-8-5-6-9(11(14)16)10(13)7-8/h5-7H,4H2,1-3H3,(H2,14,16)
InChIKeyMHRWVEBEAIAWMZ-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.65
Rot. Bonds4

About 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide

2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide (PubChem CID 107278327) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide
PubChem CID107278327
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide
SMILESCCC(C)(C)Oc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C12H16BrNOS/c1-4-12(2,3)15-8-5-6-9(11(14)16)10(13)7-8/h5-7H,4H2,1-3H3,(H2,14,16)
InChIKeyMHRWVEBEAIAWMZ-UHFFFAOYSA-N
XLogP3.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.65
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

2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 107278243
2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide
CID 107278286
2-bromo-4-[(2-ethyl-6-methyl-3-pyridinyl)oxy]benzenecarbothioamide
CID 107278448
N'-hydroxy-2-methyl-4-(2-methylbutan-2-yloxy)benzenecarboximidamide
CID 81277524
2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 107278356
2-bromo-4-(4-butylphenoxy)benzenecarbothioamide
CID 107278415
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140
2-bromo-4-(3-methoxyphenoxy)benzenecarbothioamide
CID 107278279
2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide
CID 107278259
2-methyl-4-(2-methylbutan-2-yloxy)aniline
CID 43436413
2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107278452
2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 107278354

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide (CID 107278327) is 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide is CCC(C)(C)Oc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide?
The InChIKey is MHRWVEBEAIAWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-4-12(2,3)15-8-5-6-9(11(14)16)10(13)7-8/h5-7H,4H2,1-3H3,(H2,14,16).
What are the key properties of 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide?
2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide has a molecular weight of 302.24 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide is sourced from PubChem (CID 107278327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).