4-[(2,5-dimethylphenyl)methyl]morpholine-2-carbothioamide

C14H20N2OS — CID 79681213

IUPAC4-[(2,5-dimethylphenyl)methyl]morpholine-2-carbothioamide
SMILESCc1ccc(C)c(CN2CCOC(C(N)=S)C2)c1
InChIInChI=1S/C14H20N2OS/c1-10-3-4-11(2)12(7-10)8-16-5-6-17-13(9-16)14(15)18/h3-4,7,13H,5-6,8-9H2,1-2H3,(H2,15,18)
InChIKeyDWWXVZQNCHHRKP-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.79
Rot. Bonds3

About 4-[(2,5-dimethylphenyl)methyl]morpholine-2-carbothioamide

4-[(2,5-dimethylphenyl)methyl]morpholine-2-carbothioamide (PubChem CID 79681213) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methyl]morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methyl]morpholine-2-carbothioamide
PubChem CID79681213
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name4-[(2,5-dimethylphenyl)methyl]morpholine-2-carbothioamide
SMILESCc1ccc(C)c(CN2CCOC(C(N)=S)C2)c1
InChIInChI=1S/C14H20N2OS/c1-10-3-4-11(2)12(7-10)8-16-5-6-17-13(9-16)14(15)18/h3-4,7,13H,5-6,8-9H2,1-2H3,(H2,15,18)
InChIKeyDWWXVZQNCHHRKP-UHFFFAOYSA-N
XLogP1.79
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(2,5-dimethylphenyl)methyl]morpholin-2-yl]acetate
CID 79822519
2-[4-[(2,5-dimethylphenyl)methyl]morpholin-2-yl]acetic acid
CID 66433908
2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63335952
4-[(4-iodophenyl)methyl]morpholine-2-carbothioamide
CID 79680838
4-[(2,6-dichlorophenyl)methyl]morpholine-2-carbothioamide
CID 79681122
1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 24904964
4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide
CID 107042983
4-(pyridin-2-ylmethyl)morpholine-2-carbothioamide
CID 79680850
4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide
CID 114482010
(2S)-4-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 99930629
4-[(1-ethylpyrazol-4-yl)methyl]morpholine-2-carbothioamide
CID 79681565
2-(2,5-dimethylphenyl)-1-(4-ethylmorpholin-2-yl)ethanamine
CID 79667291

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)methyl]morpholine-2-carbothioamide?
The IUPAC name of 4-[(2,5-dimethylphenyl)methyl]morpholine-2-carbothioamide (CID 79681213) is 4-[(2,5-dimethylphenyl)methyl]morpholine-2-carbothioamide.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methyl]morpholine-2-carbothioamide?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methyl]morpholine-2-carbothioamide is Cc1ccc(C)c(CN2CCOC(C(N)=S)C2)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methyl]morpholine-2-carbothioamide?
The InChIKey is DWWXVZQNCHHRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-10-3-4-11(2)12(7-10)8-16-5-6-17-13(9-16)14(15)18/h3-4,7,13H,5-6,8-9H2,1-2H3,(H2,15,18).
What are the key properties of 4-[(2,5-dimethylphenyl)methyl]morpholine-2-carbothioamide?
4-[(2,5-dimethylphenyl)methyl]morpholine-2-carbothioamide has a molecular weight of 264.39 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methyl]morpholine-2-carbothioamide is sourced from PubChem (CID 79681213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).