3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide

C15H25N3OS — CID 63694187

IUPAC3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide
SMILESCN(C)CCCN(C)CCOc1cccc(C(N)=S)c1
InChIInChI=1S/C15H25N3OS/c1-17(2)8-5-9-18(3)10-11-19-14-7-4-6-13(12-14)15(16)20/h4,6-7,12H,5,8-11H2,1-3H3,(H2,16,20)
InChIKeySKHVZIWBTRGNEL-UHFFFAOYSA-N
MW295.45 g/mol
LogP1.58
Rot. Bonds9

About 3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide

3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide (PubChem CID 63694187) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide
PubChem CID63694187
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide
SMILESCN(C)CCCN(C)CCOc1cccc(C(N)=S)c1
InChIInChI=1S/C15H25N3OS/c1-17(2)8-5-9-18(3)10-11-19-14-7-4-6-13(12-14)15(16)20/h4,6-7,12H,5,8-11H2,1-3H3,(H2,16,20)
InChIKeySKHVZIWBTRGNEL-UHFFFAOYSA-N
XLogP1.58
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427151
3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide
CID 43290321
3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide
CID 107199816
3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide
CID 79382237
3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 54884258
3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide
CID 106915665
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide
CID 61376930
3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide
CID 43290985
3-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683307
3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
CID 82938117
3-[2-[cyclopropyl(ethyl)amino]ethoxy]benzenecarbothioamide
CID 43290573
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide (CID 63694187) is 3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide is CN(C)CCCN(C)CCOc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide?
The InChIKey is SKHVZIWBTRGNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-17(2)8-5-9-18(3)10-11-19-14-7-4-6-13(12-14)15(16)20/h4,6-7,12H,5,8-11H2,1-3H3,(H2,16,20).
What are the key properties of 3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide?
3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide has a molecular weight of 295.45 g/mol, XLogP of 1.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 63694187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).