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

C13H20N2O2S — CID 62334447

IUPAC4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide
SMILESCC(O)CN(C)CCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2O2S/c1-10(16)9-15(2)7-8-17-12-5-3-11(4-6-12)13(14)18/h3-6,10,16H,7-9H2,1-2H3,(H2,14,18)
InChIKeyJCVBALAEZXTUFK-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.01
Rot. Bonds7

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

4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide (PubChem CID 62334447) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide
PubChem CID62334447
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide
SMILESCC(O)CN(C)CCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2O2S/c1-10(16)9-15(2)7-8-17-12-5-3-11(4-6-12)13(14)18/h3-6,10,16H,7-9H2,1-2H3,(H2,14,18)
InChIKeyJCVBALAEZXTUFK-UHFFFAOYSA-N
XLogP1.01
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide
CID 106915714
4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290676
4-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427149
4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzohydrazide
CID 55214410
2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide
CID 43373985
4-[2-(diethylamino)ethoxy]benzenecarbothioamide
CID 20987052
4-[2-[ethyl(2-ethylbutyl)amino]ethoxy]benzenecarbothioamide
CID 61436777
4-[1-hydroxy-2-[2-methoxyethyl(methyl)amino]ethyl]benzenecarbothioamide
CID 61427205
4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 63712202
4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 43563444
4-[2-[ethyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290637
4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide
CID 62969319

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide (CID 62334447) is 4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide is CC(O)CN(C)CCOc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide?
The InChIKey is JCVBALAEZXTUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10(16)9-15(2)7-8-17-12-5-3-11(4-6-12)13(14)18/h3-6,10,16H,7-9H2,1-2H3,(H2,14,18).
What are the key properties of 4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide?
4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide has a molecular weight of 268.38 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 62334447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).