2-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide

C13H18N2OS — CID 43544898

IUPAC2-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide
SMILESCC1CN(c2ccccc2C(N)=S)C(C)CO1
InChIInChI=1S/C13H18N2OS/c1-9-8-16-10(2)7-15(9)12-6-4-3-5-11(12)13(14)17/h3-6,9-10H,7-8H2,1-2H3,(H2,14,17)
InChIKeyXBAZWZURSFLDRE-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.93
Rot. Bonds2

About 2-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide

2-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide (PubChem CID 43544898) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide
PubChem CID43544898
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide
SMILESCC1CN(c2ccccc2C(N)=S)C(C)CO1
InChIInChI=1S/C13H18N2OS/c1-9-8-16-10(2)7-15(9)12-6-4-3-5-11(12)13(14)17/h3-6,9-10H,7-8H2,1-2H3,(H2,14,17)
InChIKeyXBAZWZURSFLDRE-UHFFFAOYSA-N
XLogP1.93
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide?
The IUPAC name of 2-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide (CID 43544898) is 2-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide.
What is the SMILES notation for 2-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide?
The canonical SMILES for 2-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide is CC1CN(c2ccccc2C(N)=S)C(C)CO1.
What is the InChIKey of 2-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide?
The InChIKey is XBAZWZURSFLDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9-8-16-10(2)7-15(9)12-6-4-3-5-11(12)13(14)17/h3-6,9-10H,7-8H2,1-2H3,(H2,14,17).
What are the key properties of 2-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide?
2-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide has a molecular weight of 250.37 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide is sourced from PubChem (CID 43544898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).