4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide

C15H22N2OS — CID 102743930

IUPAC4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide
SMILESCC1(C)CN(c2ccc(C(N)=S)cc2)CC(C)(C)O1
InChIInChI=1S/C15H22N2OS/c1-14(2)9-17(10-15(3,4)18-14)12-7-5-11(6-8-12)13(16)19/h5-8H,9-10H2,1-4H3,(H2,16,19)
InChIKeyBASFOMRHUYKSON-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.71
Rot. Bonds2

About 4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide

4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide (PubChem CID 102743930) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide
PubChem CID102743930
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide
SMILESCC1(C)CN(c2ccc(C(N)=S)cc2)CC(C)(C)O1
InChIInChI=1S/C15H22N2OS/c1-14(2)9-17(10-15(3,4)18-14)12-7-5-11(6-8-12)13(16)19/h5-8H,9-10H2,1-4H3,(H2,16,19)
InChIKeyBASFOMRHUYKSON-UHFFFAOYSA-N
XLogP2.71
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.71
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 4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide?
The IUPAC name of 4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide (CID 102743930) is 4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide.
What is the SMILES notation for 4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide?
The canonical SMILES for 4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide is CC1(C)CN(c2ccc(C(N)=S)cc2)CC(C)(C)O1.
What is the InChIKey of 4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide?
The InChIKey is BASFOMRHUYKSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-14(2)9-17(10-15(3,4)18-14)12-7-5-11(6-8-12)13(16)19/h5-8H,9-10H2,1-4H3,(H2,16,19).
What are the key properties of 4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide?
4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide has a molecular weight of 278.42 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarbothioamide is sourced from PubChem (CID 102743930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).