4-[2-(diethylamino)ethoxy]benzenecarbothioamide

C13H20N2OS — CID 20987052

IUPAC4-[2-(diethylamino)ethoxy]benzenecarbothioamide
SMILESCCN(CC)CCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2OS/c1-3-15(4-2)9-10-16-12-7-5-11(6-8-12)13(14)17/h5-8H,3-4,9-10H2,1-2H3,(H2,14,17)
InChIKeyBHBQKOWGIBIYEI-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.04
Rot. Bonds7

About 4-[2-(diethylamino)ethoxy]benzenecarbothioamide

4-[2-(diethylamino)ethoxy]benzenecarbothioamide (PubChem CID 20987052) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(diethylamino)ethoxy]benzenecarbothioamide
PubChem CID20987052
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name4-[2-(diethylamino)ethoxy]benzenecarbothioamide
SMILESCCN(CC)CCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2OS/c1-3-15(4-2)9-10-16-12-7-5-11(6-8-12)13(14)17/h5-8H,3-4,9-10H2,1-2H3,(H2,14,17)
InChIKeyBHBQKOWGIBIYEI-UHFFFAOYSA-N
XLogP2.04
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.04
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-[ethyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290637
4-[2-[ethyl(2-ethylbutyl)amino]ethoxy]benzenecarbothioamide
CID 61436777
2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine
CID 3038049
4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290676
4-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427149
4-[3-[ethyl(2-methoxyethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide
CID 61448339
N,N-diethyl-2-(4-fluorophenoxy)ethanamine
CID 867210
2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide
CID 43373985
4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 62334447
3-[4-[2-(diethylamino)ethoxy]phenyl]pentan-3-amine
CID 138678165
2-[4-[2-[ethyl(2-hydroxyethyl)amino]ethoxy]phenyl]ethanethioamide
CID 54879731
4-(4-propoxyanilino)benzenecarbothioamide
CID 62327993

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(diethylamino)ethoxy]benzenecarbothioamide (CID 20987052) is 4-[2-(diethylamino)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(diethylamino)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(diethylamino)ethoxy]benzenecarbothioamide is CCN(CC)CCOc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[2-(diethylamino)ethoxy]benzenecarbothioamide?
The InChIKey is BHBQKOWGIBIYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-15(4-2)9-10-16-12-7-5-11(6-8-12)13(14)17/h5-8H,3-4,9-10H2,1-2H3,(H2,14,17).
What are the key properties of 4-[2-(diethylamino)ethoxy]benzenecarbothioamide?
4-[2-(diethylamino)ethoxy]benzenecarbothioamide has a molecular weight of 252.38 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 20987052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).