2-(2-carbamothioyl-5-chlorophenoxy)-N-pentan-2-ylacetamide

C14H19ClN2O2S — CID 114323209

IUPAC2-(2-carbamothioyl-5-chlorophenoxy)-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)COc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C14H19ClN2O2S/c1-3-4-9(2)17-13(18)8-19-12-7-10(15)5-6-11(12)14(16)20/h5-7,9H,3-4,8H2,1-2H3,(H2,16,20)(H,17,18)
InChIKeyYIKGCXAXEKLSJP-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.66
Rot. Bonds7

About 2-(2-carbamothioyl-5-chlorophenoxy)-N-pentan-2-ylacetamide

2-(2-carbamothioyl-5-chlorophenoxy)-N-pentan-2-ylacetamide (PubChem CID 114323209) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 2-(2-carbamothioyl-5-chlorophenoxy)-N-pentan-2-ylacetamide.

Molecular Properties

Compound Name2-(2-carbamothioyl-5-chlorophenoxy)-N-pentan-2-ylacetamide
PubChem CID114323209
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name2-(2-carbamothioyl-5-chlorophenoxy)-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)COc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C14H19ClN2O2S/c1-3-4-9(2)17-13(18)8-19-12-7-10(15)5-6-11(12)14(16)20/h5-7,9H,3-4,8H2,1-2H3,(H2,16,20)(H,17,18)
InChIKeyYIKGCXAXEKLSJP-UHFFFAOYSA-N
XLogP2.66
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.66
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-(butan-2-ylamino)-2-oxoethoxy]-5-chlorobenzamide
CID 42904332
2-(4-chloro-2-formylphenoxy)-N-pentan-2-ylacetamide
CID 60734519
5-chloro-2-[2-(6-methylheptan-2-ylamino)-2-oxoethoxy]benzamide
CID 46607912
2-(2-amino-5-chlorophenoxy)-N-butan-2-ylacetamide
CID 62305337
ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate
CID 113277353
2-[4-chloro-2-(diethylsulfamoyl)phenoxy]-N-[(2S)-pentan-2-yl]acetamide
CID 30145706
2-(5-bromo-2-chlorophenoxy)-N-pentan-2-ylacetamide
CID 60773244
2-(5-bromo-2-fluorophenoxy)-N-pentan-2-ylacetamide
CID 115919130
(2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]pentanoic acid
CID 107564359
2-(2-acetyl-4-chlorophenoxy)-N-[(2R)-butan-2-yl]acetamide
CID 7167702
2-(2-methoxyphenoxy)-N-pentan-2-ylacetamide
CID 2957379
N-butan-2-yl-2-(4-chloro-2-methylphenoxy)acetamide
CID 3558028

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-5-chlorophenoxy)-N-pentan-2-ylacetamide?
The IUPAC name of 2-(2-carbamothioyl-5-chlorophenoxy)-N-pentan-2-ylacetamide (CID 114323209) is 2-(2-carbamothioyl-5-chlorophenoxy)-N-pentan-2-ylacetamide.
What is the SMILES notation for 2-(2-carbamothioyl-5-chlorophenoxy)-N-pentan-2-ylacetamide?
The canonical SMILES for 2-(2-carbamothioyl-5-chlorophenoxy)-N-pentan-2-ylacetamide is CCCC(C)NC(=O)COc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 2-(2-carbamothioyl-5-chlorophenoxy)-N-pentan-2-ylacetamide?
The InChIKey is YIKGCXAXEKLSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-3-4-9(2)17-13(18)8-19-12-7-10(15)5-6-11(12)14(16)20/h5-7,9H,3-4,8H2,1-2H3,(H2,16,20)(H,17,18).
What are the key properties of 2-(2-carbamothioyl-5-chlorophenoxy)-N-pentan-2-ylacetamide?
2-(2-carbamothioyl-5-chlorophenoxy)-N-pentan-2-ylacetamide has a molecular weight of 314.84 g/mol, XLogP of 2.66, 7 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)-N-pentan-2-ylacetamide is sourced from PubChem (CID 114323209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).