4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide

C13H20N2OS — CID 43290676

IUPAC4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide
SMILESCCCN(C)CCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2OS/c1-3-8-15(2)9-10-16-12-6-4-11(5-7-12)13(14)17/h4-7H,3,8-10H2,1-2H3,(H2,14,17)
InChIKeyRHCXADFIXYWXCF-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.04
Rot. Bonds7

About 4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide

4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide (PubChem CID 43290676) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide
PubChem CID43290676
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide
SMILESCCCN(C)CCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2OS/c1-3-8-15(2)9-10-16-12-6-4-11(5-7-12)13(14)17/h4-7H,3,8-10H2,1-2H3,(H2,14,17)
InChIKeyRHCXADFIXYWXCF-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-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427149
4-[2-[ethyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290637
2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide
CID 43373985
2-[4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethanethioamide
CID 43290677
4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 62334447
4-[2-(diethylamino)ethoxy]benzenecarbothioamide
CID 20987052
4-[2-[methyl(propyl)amino]ethoxy]aniline
CID 43270784
4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 63712202
4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 43563444
2-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]ethanethioamide
CID 43290319
4-[[methyl(propyl)amino]methyl]benzenecarbothioamide
CID 43271278
3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide
CID 106915714

Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide (CID 43290676) is 4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide is CCCN(C)CCOc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide?
The InChIKey is RHCXADFIXYWXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-8-15(2)9-10-16-12-6-4-11(5-7-12)13(14)17/h4-7H,3,8-10H2,1-2H3,(H2,14,17).
What are the key properties of 4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide?
4-[2-[methyl(propyl)amino]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-[methyl(propyl)amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 43290676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).