2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide

C15H21BrN2O2S — CID 83136097

IUPAC2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)C(C)Oc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C15H21BrN2O2S/c1-4-11(5-2)18-15(19)9(3)20-13-7-6-10(16)8-12(13)14(17)21/h6-9,11H,4-5H2,1-3H3,(H2,17,21)(H,18,19)
InChIKeySXOWQBYQDSHSQA-UHFFFAOYSA-N
MW373.32 g/mol
LogP3.16
Rot. Bonds7

About 2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide

2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide (PubChem CID 83136097) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is 2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide.

Molecular Properties

Compound Name2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide
PubChem CID83136097
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Name2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)C(C)Oc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C15H21BrN2O2S/c1-4-11(5-2)18-15(19)9(3)20-13-7-6-10(16)8-12(13)14(17)21/h6-9,11H,4-5H2,1-3H3,(H2,17,21)(H,18,19)
InChIKeySXOWQBYQDSHSQA-UHFFFAOYSA-N
XLogP3.16
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-cyanophenoxy)-N-pentan-3-ylpropanamide
CID 83145925
2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide
CID 83145220
5-bromo-2-pentan-3-yloxybenzenecarbothioamide
CID 83145045
(2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide
CID 1234554
2-[5-(aminomethyl)-2-methoxyphenoxy]-N-pentan-3-ylpropanamide
CID 43122490
5-bromo-2-(3-methylbutan-2-yloxy)benzenecarbothioamide
CID 114892284
2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-pentan-3-ylpropanamide
CID 63045151
5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43088976
2-[5-(hydroxymethyl)-2-methoxyphenoxy]-N-pentan-3-ylpropanamide
CID 43117670
2-[2-(2-aminoethyl)-4-bromophenoxy]-N-butan-2-ylpropanamide
CID 60905305
5-bromo-2-propan-2-yloxybenzamide
CID 17052192
2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide
CID 107741417

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide?
The IUPAC name of 2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide (CID 83136097) is 2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide.
What is the SMILES notation for 2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide?
The canonical SMILES for 2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide is CCC(CC)NC(=O)C(C)Oc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide?
The InChIKey is SXOWQBYQDSHSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S/c1-4-11(5-2)18-15(19)9(3)20-13-7-6-10(16)8-12(13)14(17)21/h6-9,11H,4-5H2,1-3H3,(H2,17,21)(H,18,19).
What are the key properties of 2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide?
2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide has a molecular weight of 373.32 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide is sourced from PubChem (CID 83136097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).