2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide

C11H13ClN2O2S — CID 113277323

IUPAC2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C11H13ClN2O2S/c1-14(2)9(15)6-16-8-5-3-4-7(12)10(8)11(13)17/h3-5H,6H2,1-2H3,(H2,13,17)
InChIKeyOSNKVPQFPHHVGP-UHFFFAOYSA-N
MW272.76 g/mol
LogP1.44
Rot. Bonds4

About 2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide

2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide (PubChem CID 113277323) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide
PubChem CID113277323
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC Name2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C11H13ClN2O2S/c1-14(2)9(15)6-16-8-5-3-4-7(12)10(8)11(13)17/h3-5H,6H2,1-2H3,(H2,13,17)
InChIKeyOSNKVPQFPHHVGP-UHFFFAOYSA-N
XLogP1.44
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenoxy)-N,N-dimethylacetamide
CID 28639790
2-(2-carbamothioyl-3-chlorophenoxy)-N-carbamoylacetamide
CID 113277330
2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 62496555
2-(2,6-dichlorophenoxy)-N,N-dimethylacetamide
CID 78765476
2-(2-carbamothioyl-3-chlorophenoxy)-N-(3-methylbutyl)acetamide
CID 114322981
2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid
CID 113276802
2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide
CID 62502616
2-(2-carbamimidoyl-3-fluorophenoxy)-N,N-dimethylacetamide
CID 82240685
2-chloro-6-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 62496881
2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
CID 113277332
2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
CID 113277340
2-chloro-6-(cyclopropylmethoxy)benzenecarbothioamide
CID 62495370

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide?
The IUPAC name of 2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide (CID 113277323) is 2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide?
The canonical SMILES for 2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide is CN(C)C(=O)COc1cccc(Cl)c1C(N)=S.
What is the InChIKey of 2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide?
The InChIKey is OSNKVPQFPHHVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c1-14(2)9(15)6-16-8-5-3-4-7(12)10(8)11(13)17/h3-5H,6H2,1-2H3,(H2,13,17).
What are the key properties of 2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide?
2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide has a molecular weight of 272.76 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide is sourced from PubChem (CID 113277323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).