3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide

C12H24N2OS — CID 63711154

IUPAC3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide
SMILESCCC(CC(N)=S)N(C)CC1CCOCC1
InChIInChI=1S/C12H24N2OS/c1-3-11(8-12(13)16)14(2)9-10-4-6-15-7-5-10/h10-11H,3-9H2,1-2H3,(H2,13,16)
InChIKeyOMRKRTFODYWWJF-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.80
Rot. Bonds6

About 3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide

3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide (PubChem CID 63711154) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide.

Molecular Properties

Compound Name3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide
PubChem CID63711154
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide
SMILESCCC(CC(N)=S)N(C)CC1CCOCC1
InChIInChI=1S/C12H24N2OS/c1-3-11(8-12(13)16)14(2)9-10-4-6-15-7-5-10/h10-11H,3-9H2,1-2H3,(H2,13,16)
InChIKeyOMRKRTFODYWWJF-UHFFFAOYSA-N
XLogP1.80
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.80
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

3-[cyclobutylmethyl(methyl)amino]pentanethioamide
CID 62861317
3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pentanethioamide
CID 63236538
3-N-methyl-3-N-(oxan-4-ylmethyl)pentane-1,3-diamine
CID 63726447
N'-hydroxy-3-[methyl(oxan-4-ylmethyl)amino]butanimidamide
CID 76987538
3-[cyclopropylmethyl(propyl)amino]pentanethioamide
CID 61441831
3-[cyclopropylmethyl(methyl)amino]pentanoic acid
CID 63067785
N'-hydroxy-3-[methyl(oxan-3-ylmethyl)amino]pentanimidamide
CID 55225847
ethyl 3-[methyl(oxan-4-ylmethyl)amino]butanoate
CID 63711538
3-[2-hydroxyethyl(methyl)amino]pentanethioamide
CID 60960763
1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine
CID 63707845
N'-hydroxy-2-[methyl(oxan-4-ylmethyl)amino]propanimidamide
CID 76942680
1-chloro-N-methyl-N-(oxan-4-ylmethyl)propan-2-amine
CID 104555183

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide?
The IUPAC name of 3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide (CID 63711154) is 3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide.
What is the SMILES notation for 3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide?
The canonical SMILES for 3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide is CCC(CC(N)=S)N(C)CC1CCOCC1.
What is the InChIKey of 3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide?
The InChIKey is OMRKRTFODYWWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-3-11(8-12(13)16)14(2)9-10-4-6-15-7-5-10/h10-11H,3-9H2,1-2H3,(H2,13,16).
What are the key properties of 3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide?
3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide has a molecular weight of 244.40 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide is sourced from PubChem (CID 63711154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).