5-bromo-2-pentan-3-yloxybenzenecarbothioamide

C12H16BrNOS — CID 83145045

IUPAC5-bromo-2-pentan-3-yloxybenzenecarbothioamide
SMILESCCC(CC)Oc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C12H16BrNOS/c1-3-9(4-2)15-11-6-5-8(13)7-10(11)12(14)16/h5-7,9H,3-4H2,1-2H3,(H2,14,16)
InChIKeyVOIWCFFZTICYFN-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.65
Rot. Bonds5

About 5-bromo-2-pentan-3-yloxybenzenecarbothioamide

5-bromo-2-pentan-3-yloxybenzenecarbothioamide (PubChem CID 83145045) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 5-bromo-2-pentan-3-yloxybenzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-pentan-3-yloxybenzenecarbothioamide
PubChem CID83145045
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name5-bromo-2-pentan-3-yloxybenzenecarbothioamide
SMILESCCC(CC)Oc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C12H16BrNOS/c1-3-9(4-2)15-11-6-5-8(13)7-10(11)12(14)16/h5-7,9H,3-4H2,1-2H3,(H2,14,16)
InChIKeyVOIWCFFZTICYFN-UHFFFAOYSA-N
XLogP3.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide
CID 114892284
2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide
CID 83136097
2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide
CID 83145220
4-bromo-2-chloro-1-pentan-3-yloxybenzene
CID 68867581
5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide
CID 83144919
1-(4-bromo-2-pentan-3-yloxyphenyl)ethanone
CID 102948061
5-bromo-2-propan-2-yloxybenzamide
CID 17052192
5-bromo-2-(4-propylphenoxy)benzenecarbothioamide
CID 114892261
5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 83144929
5-bromo-2-pentan-3-yloxybenzonitrile
CID 83146232
(1R)-1-(4-bromo-2-pentan-3-yloxyphenyl)ethanamine
CID 102946639
3-(2-bromo-4-fluorophenoxy)pentanethioamide
CID 43368657

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-pentan-3-yloxybenzenecarbothioamide?
The IUPAC name of 5-bromo-2-pentan-3-yloxybenzenecarbothioamide (CID 83145045) is 5-bromo-2-pentan-3-yloxybenzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-pentan-3-yloxybenzenecarbothioamide?
The canonical SMILES for 5-bromo-2-pentan-3-yloxybenzenecarbothioamide is CCC(CC)Oc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-pentan-3-yloxybenzenecarbothioamide?
The InChIKey is VOIWCFFZTICYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-3-9(4-2)15-11-6-5-8(13)7-10(11)12(14)16/h5-7,9H,3-4H2,1-2H3,(H2,14,16).
What are the key properties of 5-bromo-2-pentan-3-yloxybenzenecarbothioamide?
5-bromo-2-pentan-3-yloxybenzenecarbothioamide has a molecular weight of 302.24 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-pentan-3-yloxybenzenecarbothioamide is sourced from PubChem (CID 83145045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).