3-[(4-ethylmorpholin-2-yl)methyl-(2-methylpropyl)amino]propanethioamide

C14H29N3OS — CID 79165346

IUPAC3-[(4-ethylmorpholin-2-yl)methyl-(2-methylpropyl)amino]propanethioamide
SMILESCCN1CCOC(CN(CCC(N)=S)CC(C)C)C1
InChIInChI=1S/C14H29N3OS/c1-4-16-7-8-18-13(10-16)11-17(9-12(2)3)6-5-14(15)19/h12-13H,4-11H2,1-3H3,(H2,15,19)
InChIKeyLWOLNMAXUDYPDD-UHFFFAOYSA-N
MW287.47 g/mol
LogP1.34
Rot. Bonds8

About 3-[(4-ethylmorpholin-2-yl)methyl-(2-methylpropyl)amino]propanethioamide

3-[(4-ethylmorpholin-2-yl)methyl-(2-methylpropyl)amino]propanethioamide (PubChem CID 79165346) has the molecular formula C14H29N3OS and a molecular weight of 287.47 g/mol. Its IUPAC name is 3-[(4-ethylmorpholin-2-yl)methyl-(2-methylpropyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[(4-ethylmorpholin-2-yl)methyl-(2-methylpropyl)amino]propanethioamide
PubChem CID79165346
Molecular FormulaC14H29N3OS
Molecular Weight287.47 g/mol
Exact Mass287.20
IUPAC Name3-[(4-ethylmorpholin-2-yl)methyl-(2-methylpropyl)amino]propanethioamide
SMILESCCN1CCOC(CN(CCC(N)=S)CC(C)C)C1
InChIInChI=1S/C14H29N3OS/c1-4-16-7-8-18-13(10-16)11-17(9-12(2)3)6-5-14(15)19/h12-13H,4-11H2,1-3H3,(H2,15,19)
InChIKeyLWOLNMAXUDYPDD-UHFFFAOYSA-N
XLogP1.34
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl-[(4-ethylmorpholin-2-yl)methyl]amino]-2-methylpropanethioamide
CID 79164440
N-(2-bromoethyl)-N-[(4-ethylmorpholin-2-yl)methyl]propan-2-amine
CID 80671513
N'-ethyl-N'-[(4-ethylmorpholin-2-yl)methyl]propane-1,3-diamine
CID 79164190
3-[ethyl-[(4-ethylmorpholin-2-yl)methyl]amino]propan-1-ol
CID 115666180
1-[(4-ethylmorpholin-2-yl)methyl]piperidine-4-carbothioamide
CID 79172211
N-[(4-ethylmorpholin-2-yl)methyl]-N-methylpropan-1-amine
CID 142615879
3-[(4-ethylmorpholin-2-yl)methyl-methylamino]butanenitrile
CID 79164880
N,N'-diethyl-N'-[(4-ethylmorpholin-2-yl)methyl]ethane-1,2-diamine
CID 79171654
3-amino-N-[(4-ethylmorpholin-2-yl)methyl]-3-sulfanylidenepropanamide
CID 114400114
N'-[(4-ethylmorpholin-2-yl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 79171078
N-(2-bromoethyl)-N-[(4-ethylmorpholin-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 107488358
2,4-diethylmorpholine
CID 58988021

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylmorpholin-2-yl)methyl-(2-methylpropyl)amino]propanethioamide?
The IUPAC name of 3-[(4-ethylmorpholin-2-yl)methyl-(2-methylpropyl)amino]propanethioamide (CID 79165346) is 3-[(4-ethylmorpholin-2-yl)methyl-(2-methylpropyl)amino]propanethioamide.
What is the SMILES notation for 3-[(4-ethylmorpholin-2-yl)methyl-(2-methylpropyl)amino]propanethioamide?
The canonical SMILES for 3-[(4-ethylmorpholin-2-yl)methyl-(2-methylpropyl)amino]propanethioamide is CCN1CCOC(CN(CCC(N)=S)CC(C)C)C1.
What is the InChIKey of 3-[(4-ethylmorpholin-2-yl)methyl-(2-methylpropyl)amino]propanethioamide?
The InChIKey is LWOLNMAXUDYPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3OS/c1-4-16-7-8-18-13(10-16)11-17(9-12(2)3)6-5-14(15)19/h12-13H,4-11H2,1-3H3,(H2,15,19).
What are the key properties of 3-[(4-ethylmorpholin-2-yl)methyl-(2-methylpropyl)amino]propanethioamide?
3-[(4-ethylmorpholin-2-yl)methyl-(2-methylpropyl)amino]propanethioamide has a molecular weight of 287.47 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylmorpholin-2-yl)methyl-(2-methylpropyl)amino]propanethioamide is sourced from PubChem (CID 79165346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).