2-(4-bromo-2-carbamothioylphenoxy)-N-cyclopropylacetamide

C12H13BrN2O2S — CID 83144814

IUPAC2-(4-bromo-2-carbamothioylphenoxy)-N-cyclopropylacetamide
SMILESNC(=S)c1cc(Br)ccc1OCC(=O)NC1CC1
InChIInChI=1S/C12H13BrN2O2S/c13-7-1-4-10(9(5-7)12(14)18)17-6-11(16)15-8-2-3-8/h1,4-5,8H,2-3,6H2,(H2,14,18)(H,15,16)
InChIKeyHDOFLBVARGESOY-UHFFFAOYSA-N
MW329.22 g/mol
LogP1.74
Rot. Bonds5

About 2-(4-bromo-2-carbamothioylphenoxy)-N-cyclopropylacetamide

2-(4-bromo-2-carbamothioylphenoxy)-N-cyclopropylacetamide (PubChem CID 83144814) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 2-(4-bromo-2-carbamothioylphenoxy)-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2-carbamothioylphenoxy)-N-cyclopropylacetamide
PubChem CID83144814
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name2-(4-bromo-2-carbamothioylphenoxy)-N-cyclopropylacetamide
SMILESNC(=S)c1cc(Br)ccc1OCC(=O)NC1CC1
InChIInChI=1S/C12H13BrN2O2S/c13-7-1-4-10(9(5-7)12(14)18)17-6-11(16)15-8-2-3-8/h1,4-5,8H,2-3,6H2,(H2,14,18)(H,15,16)
InChIKeyHDOFLBVARGESOY-UHFFFAOYSA-N
XLogP1.74
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 51.74
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-(5-bromo-2-methylphenoxy)-N-cyclopropylacetamide
CID 107284188
2-(4-bromo-2-carbamothioylphenoxy)-N-phenylacetamide
CID 83135884
2-[2-(2-aminoethyl)-4-bromophenoxy]-N-cyclopropylacetamide
CID 54931519
2-(2-amino-4-bromophenoxy)-N-cycloheptylacetamide
CID 65430153
2-(5-carbamothioyl-2-methylphenoxy)-N-cyclopropylacetamide
CID 107656439
2-(4-bromo-2-ethylphenoxy)-N-cyclododecylacetamide
CID 19201445
2-(4-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide
CID 114891372
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-cyclopropylacetamide
CID 43277622
2-(4-bromo-2-sulfamoylphenoxy)-N-cyclopentylacetamide
CID 82916266
5-bromo-N-cyclopropyl-2-ethoxybenzamide
CID 135563587
2-[4-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]piperidin-1-yl]acetamide
CID 30776260
5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740127

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-carbamothioylphenoxy)-N-cyclopropylacetamide?
The IUPAC name of 2-(4-bromo-2-carbamothioylphenoxy)-N-cyclopropylacetamide (CID 83144814) is 2-(4-bromo-2-carbamothioylphenoxy)-N-cyclopropylacetamide.
What is the SMILES notation for 2-(4-bromo-2-carbamothioylphenoxy)-N-cyclopropylacetamide?
The canonical SMILES for 2-(4-bromo-2-carbamothioylphenoxy)-N-cyclopropylacetamide is NC(=S)c1cc(Br)ccc1OCC(=O)NC1CC1.
What is the InChIKey of 2-(4-bromo-2-carbamothioylphenoxy)-N-cyclopropylacetamide?
The InChIKey is HDOFLBVARGESOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c13-7-1-4-10(9(5-7)12(14)18)17-6-11(16)15-8-2-3-8/h1,4-5,8H,2-3,6H2,(H2,14,18)(H,15,16).
What are the key properties of 2-(4-bromo-2-carbamothioylphenoxy)-N-cyclopropylacetamide?
2-(4-bromo-2-carbamothioylphenoxy)-N-cyclopropylacetamide has a molecular weight of 329.22 g/mol, XLogP of 1.74, 5 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-cyclopropylacetamide is sourced from PubChem (CID 83144814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).