2-(2-carbamothioylphenoxy)-N-[2-(dimethylamino)ethyl]-N-methylacetamide

C14H21N3O2S — CID 63694903

IUPAC2-(2-carbamothioylphenoxy)-N-[2-(dimethylamino)ethyl]-N-methylacetamide
SMILESCN(C)CCN(C)C(=O)COc1ccccc1C(N)=S
InChIInChI=1S/C14H21N3O2S/c1-16(2)8-9-17(3)13(18)10-19-12-7-5-4-6-11(12)14(15)20/h4-7H,8-10H2,1-3H3,(H2,15,20)
InChIKeyHTQBVHMILDONOE-UHFFFAOYSA-N
MW295.41 g/mol
LogP0.72
Rot. Bonds7

About 2-(2-carbamothioylphenoxy)-N-[2-(dimethylamino)ethyl]-N-methylacetamide

2-(2-carbamothioylphenoxy)-N-[2-(dimethylamino)ethyl]-N-methylacetamide (PubChem CID 63694903) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-(2-carbamothioylphenoxy)-N-[2-(dimethylamino)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(2-carbamothioylphenoxy)-N-[2-(dimethylamino)ethyl]-N-methylacetamide
PubChem CID63694903
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-(2-carbamothioylphenoxy)-N-[2-(dimethylamino)ethyl]-N-methylacetamide
SMILESCN(C)CCN(C)C(=O)COc1ccccc1C(N)=S
InChIInChI=1S/C14H21N3O2S/c1-16(2)8-9-17(3)13(18)10-19-12-7-5-4-6-11(12)14(15)20/h4-7H,8-10H2,1-3H3,(H2,15,20)
InChIKeyHTQBVHMILDONOE-UHFFFAOYSA-N
XLogP0.72
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carbamothioylphenoxy)-N-(2-hydroxyethyl)-N-methylacetamide
CID 54879329
2-(2-aminophenoxy)-N-[2-(dimethylamino)ethyl]-N-methylacetamide
CID 63693890
2-(2-carbamothioylphenoxy)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 43527060
2-(2-carbamothioylphenoxy)-N-(1-cyclopropylethyl)-N-methylacetamide
CID 43569454
2-(2-carbamothioylphenoxy)-N-cyclobutyl-N-(2-hydroxyethyl)acetamide
CID 102862530
2-(2-carbamothioylphenoxy)-N-(cyclopropylmethyl)-N-propylacetamide
CID 61442997
2-(2-carbamothioylphenoxy)-N-[2-[ethyl(methyl)amino]ethyl]acetamide
CID 62640625
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 43291238
2-(2-carbamothioylphenoxy)-N-cyclopropyl-N-(cyclopropylmethyl)acetamide
CID 64520553
2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide
CID 83146158
2-[2-(2-carbamothioylphenoxy)ethyl-ethylamino]-N,N-dimethylacetamide
CID 61448716
2-(2-carbamothioylphenoxy)-N-(2-ethoxyethyl)acetamide
CID 43591453

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioylphenoxy)-N-[2-(dimethylamino)ethyl]-N-methylacetamide?
The IUPAC name of 2-(2-carbamothioylphenoxy)-N-[2-(dimethylamino)ethyl]-N-methylacetamide (CID 63694903) is 2-(2-carbamothioylphenoxy)-N-[2-(dimethylamino)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-(2-carbamothioylphenoxy)-N-[2-(dimethylamino)ethyl]-N-methylacetamide?
The canonical SMILES for 2-(2-carbamothioylphenoxy)-N-[2-(dimethylamino)ethyl]-N-methylacetamide is CN(C)CCN(C)C(=O)COc1ccccc1C(N)=S.
What is the InChIKey of 2-(2-carbamothioylphenoxy)-N-[2-(dimethylamino)ethyl]-N-methylacetamide?
The InChIKey is HTQBVHMILDONOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-16(2)8-9-17(3)13(18)10-19-12-7-5-4-6-11(12)14(15)20/h4-7H,8-10H2,1-3H3,(H2,15,20).
What are the key properties of 2-(2-carbamothioylphenoxy)-N-[2-(dimethylamino)ethyl]-N-methylacetamide?
2-(2-carbamothioylphenoxy)-N-[2-(dimethylamino)ethyl]-N-methylacetamide has a molecular weight of 295.41 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioylphenoxy)-N-[2-(dimethylamino)ethyl]-N-methylacetamide is sourced from PubChem (CID 63694903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).