2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide

C11H14ClN3O2S — CID 106237332

IUPAC2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide
SMILESNC(=O)COCCNc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C11H14ClN3O2S/c12-9-5-7(1-2-8(9)11(14)18)15-3-4-17-6-10(13)16/h1-2,5,15H,3-4,6H2,(H2,13,16)(H2,14,18)
InChIKeyLZHDHWVUTXYDSH-UHFFFAOYSA-N
MW287.77 g/mol
LogP0.89
Rot. Bonds7

About 2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide

2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide (PubChem CID 106237332) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide.

Molecular Properties

Compound Name2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide
PubChem CID106237332
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Name2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide
SMILESNC(=O)COCCNc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C11H14ClN3O2S/c12-9-5-7(1-2-8(9)11(14)18)15-3-4-17-6-10(13)16/h1-2,5,15H,3-4,6H2,(H2,13,16)(H2,14,18)
InChIKeyLZHDHWVUTXYDSH-UHFFFAOYSA-N
XLogP0.89
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carbamothioyl-3-chloroanilino)ethylurea
CID 83121142
2-amino-5-[2-(2-amino-2-oxoethoxy)ethylamino]benzamide
CID 106240860
2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
CID 63226817
3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide
CID 55153574
2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62949281
2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide
CID 62947787
2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide
CID 115519923
2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide
CID 62947444
2-[2-(4-amino-2-chloroanilino)ethoxy]acetamide
CID 106234293
methyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate
CID 62949139
2-[2-(3-amino-4-sulfamoylanilino)ethoxy]acetamide
CID 106234450
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide?
The IUPAC name of 2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide (CID 106237332) is 2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide.
What is the SMILES notation for 2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide?
The canonical SMILES for 2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide is NC(=O)COCCNc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide?
The InChIKey is LZHDHWVUTXYDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c12-9-5-7(1-2-8(9)11(14)18)15-3-4-17-6-10(13)16/h1-2,5,15H,3-4,6H2,(H2,13,16)(H2,14,18).
What are the key properties of 2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide?
2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide has a molecular weight of 287.77 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide is sourced from PubChem (CID 106237332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).