S-[2-[[2-(3-tert-butylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate

C21H26N2O3S — CID 56579704

IUPACS-[2-[[2-(3-tert-butylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccccc1NC(=O)COc1cccc(C(C)(C)C)c1
InChIInChI=1S/C21H26N2O3S/c1-21(2,3)15-9-8-10-16(13-15)26-14-19(24)22-17-11-6-7-12-18(17)27-20(25)23(4)5/h6-13H,14H2,1-5H3,(H,22,24)
InChIKeyXKCBIQLLOBPBKJ-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.78
Rot. Bonds5

About S-[2-[[2-(3-tert-butylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[2-[[2-(3-tert-butylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56579704) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is S-[2-[[2-(3-tert-butylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[2-[[2-(3-tert-butylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56579704
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameS-[2-[[2-(3-tert-butylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccccc1NC(=O)COc1cccc(C(C)(C)C)c1
InChIInChI=1S/C21H26N2O3S/c1-21(2,3)15-9-8-10-16(13-15)26-14-19(24)22-17-11-6-7-12-18(17)27-20(25)23(4)5/h6-13H,14H2,1-5H3,(H,22,24)
InChIKeyXKCBIQLLOBPBKJ-UHFFFAOYSA-N
XLogP4.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[2-[[2-(3-tert-butylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate with MolForge

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Related Compounds

2-(3-tert-butylphenoxy)-N-(2-ethylphenyl)acetamide
CID 112977620
methyl 2-[[2-(3-tert-butylphenoxy)acetyl]amino]benzoate
CID 112977644
2-(3-tert-butylphenoxy)-N-(2,4-dimethylphenyl)acetamide
CID 112977615
2-(3-aminophenoxy)-N-(2-methylsulfanylphenyl)acetamide
CID 61034938
2-(3-tert-butylphenoxy)-N-(5-fluoro-2-methylphenyl)acetamide
CID 42989700
2-(3-tert-butylphenoxy)-N-(2-methylpropyl)acetamide
CID 112977536
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide
CID 42989727
N-(2-methylsulfanylphenyl)-2-naphthalen-2-yloxyacetamide
CID 4805358
N-tert-butyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]benzamide
CID 100758130
N-(2-tert-butylphenyl)-2-(3-ethylphenoxy)acetamide
CID 7920123
2-(3-tert-butylphenoxy)-N-(3,4-dimethoxyphenyl)acetamide
CID 112977639
methyl 3-[[2-(3-tert-butylphenoxy)acetyl]amino]benzoate
CID 112977645

Frequently Asked Questions

What is the IUPAC name of S-[2-[[2-(3-tert-butylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[2-[[2-(3-tert-butylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56579704) is S-[2-[[2-(3-tert-butylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[2-[[2-(3-tert-butylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[2-[[2-(3-tert-butylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccccc1NC(=O)COc1cccc(C(C)(C)C)c1.
What is the InChIKey of S-[2-[[2-(3-tert-butylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is XKCBIQLLOBPBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-21(2,3)15-9-8-10-16(13-15)26-14-19(24)22-17-11-6-7-12-18(17)27-20(25)23(4)5/h6-13H,14H2,1-5H3,(H,22,24).
What are the key properties of S-[2-[[2-(3-tert-butylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[2-[[2-(3-tert-butylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 386.52 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[2-(3-tert-butylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56579704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).