3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide

C15H23N3O2S — CID 106915714

IUPAC3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)CCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C15H23N3O2S/c1-11(15(19)17-2)10-18(3)8-9-20-13-6-4-12(5-7-13)14(16)21/h4-7,11H,8-10H2,1-3H3,(H2,16,21)(H,17,19)
InChIKeyYXKDBFCPSPXSLK-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.01
Rot. Bonds8

About 3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide

3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide (PubChem CID 106915714) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide
PubChem CID106915714
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)CCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C15H23N3O2S/c1-11(15(19)17-2)10-18(3)8-9-20-13-6-4-12(5-7-13)14(16)21/h4-7,11H,8-10H2,1-3H3,(H2,16,21)(H,17,19)
InChIKeyYXKDBFCPSPXSLK-UHFFFAOYSA-N
XLogP1.01
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.01
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-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 62334447
2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide
CID 43373985
4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290676
4-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427149
methyl 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoate
CID 60681956
4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzohydrazide
CID 55214410
3-[[2-(4-carbamothioylphenyl)acetyl]-methylamino]-N,2-dimethylpropanamide
CID 106915569
3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid
CID 55007792
3-[[3-(4-fluorophenoxy)-2-hydroxypropyl]-methylamino]-N,2-dimethylpropanamide
CID 111635190
N-(4-carbamothioylphenyl)-3-[2-hydroxypropyl(methyl)amino]propanamide
CID 62335182
4-[2-(diethylamino)ethoxy]benzenecarbothioamide
CID 20987052
3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106915708

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide (CID 106915714) is 3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide is CNC(=O)C(C)CN(C)CCOc1ccc(C(N)=S)cc1.
What is the InChIKey of 3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide?
The InChIKey is YXKDBFCPSPXSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-11(15(19)17-2)10-18(3)8-9-20-13-6-4-12(5-7-13)14(16)21/h4-7,11H,8-10H2,1-3H3,(H2,16,21)(H,17,19).
What are the key properties of 3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide?
3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide has a molecular weight of 309.44 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 106915714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).