4-[2-[ethyl(2-ethylbutyl)amino]ethoxy]benzenecarbothioamide

C17H28N2OS — CID 61436777

IUPAC4-[2-[ethyl(2-ethylbutyl)amino]ethoxy]benzenecarbothioamide
SMILESCCC(CC)CN(CC)CCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C17H28N2OS/c1-4-14(5-2)13-19(6-3)11-12-20-16-9-7-15(8-10-16)17(18)21/h7-10,14H,4-6,11-13H2,1-3H3,(H2,18,21)
InChIKeyXUMWNEHROJYFEI-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.46
Rot. Bonds10

About 4-[2-[ethyl(2-ethylbutyl)amino]ethoxy]benzenecarbothioamide

4-[2-[ethyl(2-ethylbutyl)amino]ethoxy]benzenecarbothioamide (PubChem CID 61436777) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 4-[2-[ethyl(2-ethylbutyl)amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-[ethyl(2-ethylbutyl)amino]ethoxy]benzenecarbothioamide
PubChem CID61436777
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name4-[2-[ethyl(2-ethylbutyl)amino]ethoxy]benzenecarbothioamide
SMILESCCC(CC)CN(CC)CCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C17H28N2OS/c1-4-14(5-2)13-19(6-3)11-12-20-16-9-7-15(8-10-16)17(18)21/h7-10,14H,4-6,11-13H2,1-3H3,(H2,18,21)
InChIKeyXUMWNEHROJYFEI-UHFFFAOYSA-N
XLogP3.46
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.46
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

4-[2-(diethylamino)ethoxy]benzenecarbothioamide
CID 20987052
4-[2-[ethyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290637
4-[3-[ethyl(2-methoxyethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide
CID 61448339
N-[3-[4-(aminomethyl)phenoxy]propyl]-N,2-diethylbutan-1-amine
CID 43588416
N,2-diethyl-N-[2-[4-(methylaminomethyl)phenoxy]ethyl]butan-1-amine
CID 62436768
4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 62334447
4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290676
4-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427149
2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine
CID 3038049
4-[2-[ethyl(2-methylbutyl)amino]ethoxy]aniline
CID 79477986
2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide
CID 43373985
3-[2-(4-bromophenoxy)ethyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910381

Frequently Asked Questions

What is the IUPAC name of 4-[2-[ethyl(2-ethylbutyl)amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-[ethyl(2-ethylbutyl)amino]ethoxy]benzenecarbothioamide (CID 61436777) is 4-[2-[ethyl(2-ethylbutyl)amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-[ethyl(2-ethylbutyl)amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-[ethyl(2-ethylbutyl)amino]ethoxy]benzenecarbothioamide is CCC(CC)CN(CC)CCOc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[2-[ethyl(2-ethylbutyl)amino]ethoxy]benzenecarbothioamide?
The InChIKey is XUMWNEHROJYFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-4-14(5-2)13-19(6-3)11-12-20-16-9-7-15(8-10-16)17(18)21/h7-10,14H,4-6,11-13H2,1-3H3,(H2,18,21).
What are the key properties of 4-[2-[ethyl(2-ethylbutyl)amino]ethoxy]benzenecarbothioamide?
4-[2-[ethyl(2-ethylbutyl)amino]ethoxy]benzenecarbothioamide has a molecular weight of 308.49 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethyl(2-ethylbutyl)amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 61436777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).