3-bromo-4-propan-2-yloxybenzenecarbothioamide

C10H12BrNOS — CID 82804581

IUPAC3-bromo-4-propan-2-yloxybenzenecarbothioamide
SMILESCC(C)Oc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C10H12BrNOS/c1-6(2)13-9-4-3-7(10(12)14)5-8(9)11/h3-6H,1-2H3,(H2,12,14)
InChIKeyHKCVUBKKLVBGOR-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.87
Rot. Bonds3

About 3-bromo-4-propan-2-yloxybenzenecarbothioamide

3-bromo-4-propan-2-yloxybenzenecarbothioamide (PubChem CID 82804581) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is 3-bromo-4-propan-2-yloxybenzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-propan-2-yloxybenzenecarbothioamide
PubChem CID82804581
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name3-bromo-4-propan-2-yloxybenzenecarbothioamide
SMILESCC(C)Oc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C10H12BrNOS/c1-6(2)13-9-4-3-7(10(12)14)5-8(9)11/h3-6H,1-2H3,(H2,12,14)
InChIKeyHKCVUBKKLVBGOR-UHFFFAOYSA-N
XLogP2.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.87
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

3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 82804196
3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 106447645
3-bromo-4-(4-bromophenoxy)benzenecarbothioamide
CID 82804773
3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide
CID 82803754
3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide
CID 82804683
N-(4-acetylphenyl)-3-bromo-4-propan-2-yloxybenzamide
CID 17355171
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355765
3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 28642963
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012970
3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide
CID 82787330
3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 61317730
3-bromo-4-propan-2-yloxy-N-(2-propan-2-yloxyphenyl)benzamide
CID 17150992

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-propan-2-yloxybenzenecarbothioamide?
The IUPAC name of 3-bromo-4-propan-2-yloxybenzenecarbothioamide (CID 82804581) is 3-bromo-4-propan-2-yloxybenzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-propan-2-yloxybenzenecarbothioamide?
The canonical SMILES for 3-bromo-4-propan-2-yloxybenzenecarbothioamide is CC(C)Oc1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-propan-2-yloxybenzenecarbothioamide?
The InChIKey is HKCVUBKKLVBGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-6(2)13-9-4-3-7(10(12)14)5-8(9)11/h3-6H,1-2H3,(H2,12,14).
What are the key properties of 3-bromo-4-propan-2-yloxybenzenecarbothioamide?
3-bromo-4-propan-2-yloxybenzenecarbothioamide has a molecular weight of 274.18 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-propan-2-yloxybenzenecarbothioamide is sourced from PubChem (CID 82804581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).