3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide

C14H20N2O2S — CID 82737714

IUPAC3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1cccc(C(N)=S)c1)C1CCOC1
InChIInChI=1S/C14H20N2O2S/c1-16(12-5-7-17-10-12)6-8-18-13-4-2-3-11(9-13)14(15)19/h2-4,9,12H,5-8,10H2,1H3,(H2,15,19)
InChIKeyKCSWIJWKRRPYHV-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.42
Rot. Bonds6

About 3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide

3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide (PubChem CID 82737714) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide
PubChem CID82737714
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1cccc(C(N)=S)c1)C1CCOC1
InChIInChI=1S/C14H20N2O2S/c1-16(12-5-7-17-10-12)6-8-18-13-4-2-3-11(9-13)14(15)19/h2-4,9,12H,5-8,10H2,1H3,(H2,15,19)
InChIKeyKCSWIJWKRRPYHV-UHFFFAOYSA-N
XLogP1.42
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.42
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-[methyl(oxan-4-yl)amino]ethoxy]benzohydrazide
CID 63573326
3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide
CID 62545353
3-[2-[cyclopropyl(ethyl)amino]ethoxy]benzenecarbothioamide
CID 43290573
3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 54884258
3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427151
3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide
CID 78973629
3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide
CID 43541155
2-[3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide
CID 82737803
3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide
CID 63694187
N-[2-(2-aminophenoxy)ethyl]-N-methyloxolan-3-amine
CID 82732858
3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide
CID 79382237
4-methoxy-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide
CID 82738637

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide (CID 82737714) is 3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide is CN(CCOc1cccc(C(N)=S)c1)C1CCOC1.
What is the InChIKey of 3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide?
The InChIKey is KCSWIJWKRRPYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-16(12-5-7-17-10-12)6-8-18-13-4-2-3-11(9-13)14(15)19/h2-4,9,12H,5-8,10H2,1H3,(H2,15,19).
What are the key properties of 3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide?
3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide has a molecular weight of 280.39 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 82737714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).