3-[ethyl-[(4-ethylmorpholin-2-yl)methyl]amino]-2-methylpropanethioamide

C13H27N3OS — CID 79164440

IUPAC3-[ethyl-[(4-ethylmorpholin-2-yl)methyl]amino]-2-methylpropanethioamide
SMILESCCN1CCOC(CN(CC)CC(C)C(N)=S)C1
InChIInChI=1S/C13H27N3OS/c1-4-15-6-7-17-12(9-15)10-16(5-2)8-11(3)13(14)18/h11-12H,4-10H2,1-3H3,(H2,14,18)
InChIKeyVEBJQPPHCXLJED-UHFFFAOYSA-N
MW273.45 g/mol
LogP0.95
Rot. Bonds7

About 3-[ethyl-[(4-ethylmorpholin-2-yl)methyl]amino]-2-methylpropanethioamide

3-[ethyl-[(4-ethylmorpholin-2-yl)methyl]amino]-2-methylpropanethioamide (PubChem CID 79164440) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 3-[ethyl-[(4-ethylmorpholin-2-yl)methyl]amino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[ethyl-[(4-ethylmorpholin-2-yl)methyl]amino]-2-methylpropanethioamide
PubChem CID79164440
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name3-[ethyl-[(4-ethylmorpholin-2-yl)methyl]amino]-2-methylpropanethioamide
SMILESCCN1CCOC(CN(CC)CC(C)C(N)=S)C1
InChIInChI=1S/C13H27N3OS/c1-4-15-6-7-17-12(9-15)10-16(5-2)8-11(3)13(14)18/h11-12H,4-10H2,1-3H3,(H2,14,18)
InChIKeyVEBJQPPHCXLJED-UHFFFAOYSA-N
XLogP0.95
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 50.95
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-[(4-ethylmorpholin-2-yl)methyl-(2-methylpropyl)amino]propanethioamide
CID 79165346
3-[ethyl-[[4-(2-methylpropyl)morpholin-2-yl]methyl]amino]-2-methylpropanoic acid
CID 62852789
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
N,N'-diethyl-N'-[(4-ethylmorpholin-2-yl)methyl]ethane-1,2-diamine
CID 79171654
1-[(4-ethylmorpholin-2-yl)methyl]piperidine-4-carbothioamide
CID 79172211
N-(2-bromoethyl)-N-[(4-ethylmorpholin-2-yl)methyl]propan-2-amine
CID 80671513
N-[(4-ethylmorpholin-2-yl)methyl]-N-methylethenamine
CID 169213885
3-amino-N-[(4-ethylmorpholin-2-yl)methyl]-3-sulfanylidenepropanamide
CID 114400114
2,4-diethylmorpholine
CID 58988021
N-[(4-ethylmorpholin-2-yl)methyl]-N-methylpropan-1-amine
CID 142615879
N-[[(2R)-4-ethylmorpholin-2-yl]methyl]-N-methylpropanamide
CID 155582749

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(4-ethylmorpholin-2-yl)methyl]amino]-2-methylpropanethioamide?
The IUPAC name of 3-[ethyl-[(4-ethylmorpholin-2-yl)methyl]amino]-2-methylpropanethioamide (CID 79164440) is 3-[ethyl-[(4-ethylmorpholin-2-yl)methyl]amino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[ethyl-[(4-ethylmorpholin-2-yl)methyl]amino]-2-methylpropanethioamide?
The canonical SMILES for 3-[ethyl-[(4-ethylmorpholin-2-yl)methyl]amino]-2-methylpropanethioamide is CCN1CCOC(CN(CC)CC(C)C(N)=S)C1.
What is the InChIKey of 3-[ethyl-[(4-ethylmorpholin-2-yl)methyl]amino]-2-methylpropanethioamide?
The InChIKey is VEBJQPPHCXLJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-4-15-6-7-17-12(9-15)10-16(5-2)8-11(3)13(14)18/h11-12H,4-10H2,1-3H3,(H2,14,18).
What are the key properties of 3-[ethyl-[(4-ethylmorpholin-2-yl)methyl]amino]-2-methylpropanethioamide?
3-[ethyl-[(4-ethylmorpholin-2-yl)methyl]amino]-2-methylpropanethioamide has a molecular weight of 273.45 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(4-ethylmorpholin-2-yl)methyl]amino]-2-methylpropanethioamide is sourced from PubChem (CID 79164440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).