N-butyl-2-(hydroxymethyl)-6-methylmorpholine-4-carbothioamide

C11H22N2O2S — CID 102932375

IUPACN-butyl-2-(hydroxymethyl)-6-methylmorpholine-4-carbothioamide
SMILESCCCCNC(=S)N1CC(C)OC(CO)C1
InChIInChI=1S/C11H22N2O2S/c1-3-4-5-12-11(16)13-6-9(2)15-10(7-13)8-14/h9-10,14H,3-8H2,1-2H3,(H,12,16)
InChIKeyGECAZUHJOXUKCE-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.74
Rot. Bonds4

About N-butyl-2-(hydroxymethyl)-6-methylmorpholine-4-carbothioamide

N-butyl-2-(hydroxymethyl)-6-methylmorpholine-4-carbothioamide (PubChem CID 102932375) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is N-butyl-2-(hydroxymethyl)-6-methylmorpholine-4-carbothioamide.

Molecular Properties

Compound NameN-butyl-2-(hydroxymethyl)-6-methylmorpholine-4-carbothioamide
PubChem CID102932375
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC NameN-butyl-2-(hydroxymethyl)-6-methylmorpholine-4-carbothioamide
SMILESCCCCNC(=S)N1CC(C)OC(CO)C1
InChIInChI=1S/C11H22N2O2S/c1-3-4-5-12-11(16)13-6-9(2)15-10(7-13)8-14/h9-10,14H,3-8H2,1-2H3,(H,12,16)
InChIKeyGECAZUHJOXUKCE-UHFFFAOYSA-N
XLogP0.74
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-methyl-4-[(propan-2-ylamino)methyl]morpholin-2-yl]methanol
CID 163697983
N-(3-propan-2-yloxypropyl)morpholine-4-carbothioamide
CID 2031379
N-(3-methoxypropyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 4767625
N-(2-methoxyethyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 17277563
N-butyl-2,6-dimethylmorpholine-4-carbothioamide
CID 19654291
2-(Hydroxymethyl)morpholine-4-carbothioamide
CID 45118496
(2R,6R)-N-(3-methoxypropyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 51389640
(2S,6S)-N-(3-methoxypropyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 51389641
(2S,6R)-N-(3-methoxypropyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 51529110
N-butyl-2-(hydroxymethyl)morpholine-4-carboxamide
CID 79831191
4-[2-(Hydroxymethyl)morpholin-4-yl]butanethioamide
CID 81203679
2-(Hydroxymethyl)-5-methylmorpholine-4-carbothioamide
CID 81204075

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(hydroxymethyl)-6-methylmorpholine-4-carbothioamide?
The IUPAC name of N-butyl-2-(hydroxymethyl)-6-methylmorpholine-4-carbothioamide (CID 102932375) is N-butyl-2-(hydroxymethyl)-6-methylmorpholine-4-carbothioamide.
What is the SMILES notation for N-butyl-2-(hydroxymethyl)-6-methylmorpholine-4-carbothioamide?
The canonical SMILES for N-butyl-2-(hydroxymethyl)-6-methylmorpholine-4-carbothioamide is CCCCNC(=S)N1CC(C)OC(CO)C1.
What is the InChIKey of N-butyl-2-(hydroxymethyl)-6-methylmorpholine-4-carbothioamide?
The InChIKey is GECAZUHJOXUKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-3-4-5-12-11(16)13-6-9(2)15-10(7-13)8-14/h9-10,14H,3-8H2,1-2H3,(H,12,16).
What are the key properties of N-butyl-2-(hydroxymethyl)-6-methylmorpholine-4-carbothioamide?
N-butyl-2-(hydroxymethyl)-6-methylmorpholine-4-carbothioamide has a molecular weight of 246.38 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(hydroxymethyl)-6-methylmorpholine-4-carbothioamide is sourced from PubChem (CID 102932375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).