2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzenecarbothioamide

C15H22N2O2S — CID 114776985

IUPAC2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzenecarbothioamide
SMILESCC1(C)CN(Cc2ccccc2C(N)=S)CC(CO)O1
InChIInChI=1S/C15H22N2O2S/c1-15(2)10-17(8-12(9-18)19-15)7-11-5-3-4-6-13(11)14(16)20/h3-6,12,18H,7-10H2,1-2H3,(H2,16,20)
InChIKeyDZYNRYSJGRPWJK-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.29
Rot. Bonds4

About 2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzenecarbothioamide

2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzenecarbothioamide (PubChem CID 114776985) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzenecarbothioamide
PubChem CID114776985
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzenecarbothioamide
SMILESCC1(C)CN(Cc2ccccc2C(N)=S)CC(CO)O1
InChIInChI=1S/C15H22N2O2S/c1-15(2)10-17(8-12(9-18)19-15)7-11-5-3-4-6-13(11)14(16)20/h3-6,12,18H,7-10H2,1-2H3,(H2,16,20)
InChIKeyDZYNRYSJGRPWJK-UHFFFAOYSA-N
XLogP1.29
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzenecarbothioamide?
The IUPAC name of 2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzenecarbothioamide (CID 114776985) is 2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzenecarbothioamide is CC1(C)CN(Cc2ccccc2C(N)=S)CC(CO)O1.
What is the InChIKey of 2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzenecarbothioamide?
The InChIKey is DZYNRYSJGRPWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-15(2)10-17(8-12(9-18)19-15)7-11-5-3-4-6-13(11)14(16)20/h3-6,12,18H,7-10H2,1-2H3,(H2,16,20).
What are the key properties of 2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzenecarbothioamide?
2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzenecarbothioamide has a molecular weight of 294.42 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 114776985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).