4-[2-hydroxy-3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide

C15H22N2O3S — CID 82736897

IUPAC4-[2-hydroxy-3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide
SMILESCN(CC(O)COc1ccc(C(N)=S)cc1)C1CCOC1
InChIInChI=1S/C15H22N2O3S/c1-17(12-6-7-19-9-12)8-13(18)10-20-14-4-2-11(3-5-14)15(16)21/h2-5,12-13,18H,6-10H2,1H3,(H2,16,21)
InChIKeyIAXNURJZXVBCGT-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.78
Rot. Bonds7

About 4-[2-hydroxy-3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide

4-[2-hydroxy-3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide (PubChem CID 82736897) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-hydroxy-3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide
PubChem CID82736897
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name4-[2-hydroxy-3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide
SMILESCN(CC(O)COc1ccc(C(N)=S)cc1)C1CCOC1
InChIInChI=1S/C15H22N2O3S/c1-17(12-6-7-19-9-12)8-13(18)10-20-14-4-2-11(3-5-14)15(16)21/h2-5,12-13,18H,6-10H2,1H3,(H2,16,21)
InChIKeyIAXNURJZXVBCGT-UHFFFAOYSA-N
XLogP0.78
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-hydroxy-3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide (CID 82736897) is 4-[2-hydroxy-3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-hydroxy-3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-hydroxy-3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide is CN(CC(O)COc1ccc(C(N)=S)cc1)C1CCOC1.
What is the InChIKey of 4-[2-hydroxy-3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide?
The InChIKey is IAXNURJZXVBCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-17(12-6-7-19-9-12)8-13(18)10-20-14-4-2-11(3-5-14)15(16)21/h2-5,12-13,18H,6-10H2,1H3,(H2,16,21).
What are the key properties of 4-[2-hydroxy-3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide?
4-[2-hydroxy-3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide has a molecular weight of 310.42 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide is sourced from PubChem (CID 82736897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).