2-(2-carbamothioyl-5-chlorophenoxy)butanamide

C11H13ClN2O2S — CID 113277371

IUPAC2-(2-carbamothioyl-5-chlorophenoxy)butanamide
SMILESCCC(Oc1cc(Cl)ccc1C(N)=S)C(N)=O
InChIInChI=1S/C11H13ClN2O2S/c1-2-8(10(13)15)16-9-5-6(12)3-4-7(9)11(14)17/h3-5,8H,2H2,1H3,(H2,13,15)(H2,14,17)
InChIKeyMNDWSWKGGBZEOE-UHFFFAOYSA-N
MW272.76 g/mol
LogP1.62
Rot. Bonds5

About 2-(2-carbamothioyl-5-chlorophenoxy)butanamide

2-(2-carbamothioyl-5-chlorophenoxy)butanamide (PubChem CID 113277371) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 2-(2-carbamothioyl-5-chlorophenoxy)butanamide.

Molecular Properties

Compound Name2-(2-carbamothioyl-5-chlorophenoxy)butanamide
PubChem CID113277371
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC Name2-(2-carbamothioyl-5-chlorophenoxy)butanamide
SMILESCCC(Oc1cc(Cl)ccc1C(N)=S)C(N)=O
InChIInChI=1S/C11H13ClN2O2S/c1-2-8(10(13)15)16-9-5-6(12)3-4-7(9)11(14)17/h3-5,8H,2H2,1H3,(H2,13,15)(H2,14,17)
InChIKeyMNDWSWKGGBZEOE-UHFFFAOYSA-N
XLogP1.62
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 51.62
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-(2,5-dichlorophenoxy)butanamide
CID 62901251
ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate
CID 113277353
2-(1-amino-1-oxobutan-2-yl)oxy-5-chlorobenzenesulfonyl chloride
CID 82922031
2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]butanamide
CID 55132194
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanamide
CID 63056882
2-(1-amino-1-oxobutan-2-yl)oxybenzamide
CID 62899921
2-(2-carbamothioyl-5-chlorophenoxy)-N-pentan-2-ylacetamide
CID 114323209
4-chloro-2-ethoxybenzamide
CID 126998915
4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid
CID 62900576
methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate
CID 114323041
ethyl 4-chloro-2-propan-2-yloxybenzoate
CID 164894970
4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 63094186

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-5-chlorophenoxy)butanamide?
The IUPAC name of 2-(2-carbamothioyl-5-chlorophenoxy)butanamide (CID 113277371) is 2-(2-carbamothioyl-5-chlorophenoxy)butanamide.
What is the SMILES notation for 2-(2-carbamothioyl-5-chlorophenoxy)butanamide?
The canonical SMILES for 2-(2-carbamothioyl-5-chlorophenoxy)butanamide is CCC(Oc1cc(Cl)ccc1C(N)=S)C(N)=O.
What is the InChIKey of 2-(2-carbamothioyl-5-chlorophenoxy)butanamide?
The InChIKey is MNDWSWKGGBZEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c1-2-8(10(13)15)16-9-5-6(12)3-4-7(9)11(14)17/h3-5,8H,2H2,1H3,(H2,13,15)(H2,14,17).
What are the key properties of 2-(2-carbamothioyl-5-chlorophenoxy)butanamide?
2-(2-carbamothioyl-5-chlorophenoxy)butanamide has a molecular weight of 272.76 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioyl-5-chlorophenoxy)butanamide is sourced from PubChem (CID 113277371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).