N-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide

C15H22N2OS — CID 19654280

IUPACN-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide
SMILESCc1ccc(NC(=S)N2CC(C)OC(C)C2)cc1C
InChIInChI=1S/C15H22N2OS/c1-10-5-6-14(7-11(10)2)16-15(19)17-8-12(3)18-13(4)9-17/h5-7,12-13H,8-9H2,1-4H3,(H,16,19)
InChIKeyZHPMIADCVLKZFJ-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.11
Rot. Bonds1

About N-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide

N-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide (PubChem CID 19654280) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide
PubChem CID19654280
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC NameN-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide
SMILESCc1ccc(NC(=S)N2CC(C)OC(C)C2)cc1C
InChIInChI=1S/C15H22N2OS/c1-10-5-6-14(7-11(10)2)16-15(19)17-8-12(3)18-13(4)9-17/h5-7,12-13H,8-9H2,1-4H3,(H,16,19)
InChIKeyZHPMIADCVLKZFJ-UHFFFAOYSA-N
XLogP3.11
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide (CID 19654280) is N-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide is Cc1ccc(NC(=S)N2CC(C)OC(C)C2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide?
The InChIKey is ZHPMIADCVLKZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-10-5-6-14(7-11(10)2)16-15(19)17-8-12(3)18-13(4)9-17/h5-7,12-13H,8-9H2,1-4H3,(H,16,19).
What are the key properties of N-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide?
N-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide has a molecular weight of 278.42 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carbothioamide is sourced from PubChem (CID 19654280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).