2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide

C12H17N3O2S — CID 43373985

IUPAC2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide
SMILESCN(CCOc1ccc(C(N)=S)cc1)CC(N)=O
InChIInChI=1S/C12H17N3O2S/c1-15(8-11(13)16)6-7-17-10-4-2-9(3-5-10)12(14)18/h2-5H,6-8H2,1H3,(H2,13,16)(H2,14,18)
InChIKeyJPJFZWVNEFJSJK-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.12
Rot. Bonds7

About 2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide

2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide (PubChem CID 43373985) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide.

Molecular Properties

Compound Name2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide
PubChem CID43373985
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide
SMILESCN(CCOc1ccc(C(N)=S)cc1)CC(N)=O
InChIInChI=1S/C12H17N3O2S/c1-15(8-11(13)16)6-7-17-10-4-2-9(3-5-10)12(14)18/h2-5H,6-8H2,1H3,(H2,13,16)(H2,14,18)
InChIKeyJPJFZWVNEFJSJK-UHFFFAOYSA-N
XLogP0.12
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290676
4-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427149
2-[2-[4-(aminomethyl)phenoxy]ethyl-methylamino]acetamide
CID 43373897
4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 62334447
3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide
CID 106915714
4-[2-(diethylamino)ethoxy]benzenecarbothioamide
CID 20987052
4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 43563444
3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid
CID 43532655
4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 63712202
4-[2-[ethyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290637
4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide
CID 61427647
4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide
CID 62969319

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide?
The IUPAC name of 2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide (CID 43373985) is 2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide.
What is the SMILES notation for 2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide?
The canonical SMILES for 2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide is CN(CCOc1ccc(C(N)=S)cc1)CC(N)=O.
What is the InChIKey of 2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide?
The InChIKey is JPJFZWVNEFJSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-15(8-11(13)16)6-7-17-10-4-2-9(3-5-10)12(14)18/h2-5H,6-8H2,1H3,(H2,13,16)(H2,14,18).
What are the key properties of 2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide?
2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide has a molecular weight of 267.35 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide is sourced from PubChem (CID 43373985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).