4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide

C14H20N2O2S — CID 114482010

IUPAC4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN1CCOC(CO)C1
InChIInChI=1S/C14H20N2O2S/c1-10-6-11(14(15)19)2-3-12(10)7-16-4-5-18-13(8-16)9-17/h2-3,6,13,17H,4-5,7-9H2,1H3,(H2,15,19)
InChIKeyGINOVBBYLKZNPR-UHFFFAOYSA-N
MW280.39 g/mol
LogP0.82
Rot. Bonds4

About 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide

4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide (PubChem CID 114482010) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide
PubChem CID114482010
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN1CCOC(CO)C1
InChIInChI=1S/C14H20N2O2S/c1-10-6-11(14(15)19)2-3-12(10)7-16-4-5-18-13(8-16)9-17/h2-3,6,13,17H,4-5,7-9H2,1H3,(H2,15,19)
InChIKeyGINOVBBYLKZNPR-UHFFFAOYSA-N
XLogP0.82
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-chloro-2-methylphenyl)methyl]morpholin-2-yl]methanol
CID 91648632
5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
CID 81203589
3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 43562689
4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481915
2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
CID 107115660
4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481702
3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 114481685
4-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide
CID 114482048
N'-hydroxy-3-methyl-4-[(2-methylmorpholin-4-yl)methyl]benzenecarboximidamide
CID 114482438
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide
CID 106586961
4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481917
1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide
CID 114481694

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide (CID 114482010) is 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1CN1CCOC(CO)C1.
What is the InChIKey of 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide?
The InChIKey is GINOVBBYLKZNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10-6-11(14(15)19)2-3-12(10)7-16-4-5-18-13(8-16)9-17/h2-3,6,13,17H,4-5,7-9H2,1H3,(H2,15,19).
What are the key properties of 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide?
4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide has a molecular weight of 280.39 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114482010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).