3-[2-methoxyethyl(pentan-3-yl)amino]-3-phenylpropanethioamide

C17H28N2OS — CID 62780451

IUPAC3-[2-methoxyethyl(pentan-3-yl)amino]-3-phenylpropanethioamide
SMILESCCC(CC)N(CCOC)C(CC(N)=S)c1ccccc1
InChIInChI=1S/C17H28N2OS/c1-4-15(5-2)19(11-12-20-3)16(13-17(18)21)14-9-7-6-8-10-14/h6-10,15-16H,4-5,11-13H2,1-3H3,(H2,18,21)
InChIKeyIEKQGYKVTPUYBF-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.54
Rot. Bonds10

About 3-[2-methoxyethyl(pentan-3-yl)amino]-3-phenylpropanethioamide

3-[2-methoxyethyl(pentan-3-yl)amino]-3-phenylpropanethioamide (PubChem CID 62780451) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 3-[2-methoxyethyl(pentan-3-yl)amino]-3-phenylpropanethioamide.

Molecular Properties

Compound Name3-[2-methoxyethyl(pentan-3-yl)amino]-3-phenylpropanethioamide
PubChem CID62780451
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name3-[2-methoxyethyl(pentan-3-yl)amino]-3-phenylpropanethioamide
SMILESCCC(CC)N(CCOC)C(CC(N)=S)c1ccccc1
InChIInChI=1S/C17H28N2OS/c1-4-15(5-2)19(11-12-20-3)16(13-17(18)21)14-9-7-6-8-10-14/h6-10,15-16H,4-5,11-13H2,1-3H3,(H2,18,21)
InChIKeyIEKQGYKVTPUYBF-UHFFFAOYSA-N
XLogP3.54
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.54
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-[butan-2-yl(2-methoxyethyl)amino]-3-phenylpropanethioamide
CID 62780127
3-[2-ethoxyethyl(ethyl)amino]-3-phenylpropanethioamide
CID 63695799
2-[2-methoxyethyl(pentan-3-yl)amino]-2-phenylacetohydrazide
CID 63577148
3-[methyl(2-methylbutyl)amino]-3-phenylpropanethioamide
CID 62779626
3-[ethyl(2,2,2-trifluoroethyl)amino]-3-phenylpropanethioamide
CID 55117640
1-(3,5-difluorophenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine
CID 106528598
1-(4-bromo-3-methylphenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine
CID 66475033
N-[(1S)-2-methoxy-1-phenylethyl]-N-[(1R)-1-phenylpropyl]hydroxylamine
CID 134926804
2-[2-methoxyethyl(propan-2-yl)amino]-1-phenylpropan-1-ol
CID 82960332
3-[cyclopentyl(methyl)amino]-3-phenylpropanethioamide
CID 62779621
N,N,N',N'-tetrakis(2-methoxyethyl)-1,2-diphenylethane-1,2-diamine
CID 613655
N-(2-methoxyethyl)-1-(3-methylthiophen-2-yl)-N-pentan-3-ylethane-1,2-diamine
CID 55004064

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl(pentan-3-yl)amino]-3-phenylpropanethioamide?
The IUPAC name of 3-[2-methoxyethyl(pentan-3-yl)amino]-3-phenylpropanethioamide (CID 62780451) is 3-[2-methoxyethyl(pentan-3-yl)amino]-3-phenylpropanethioamide.
What is the SMILES notation for 3-[2-methoxyethyl(pentan-3-yl)amino]-3-phenylpropanethioamide?
The canonical SMILES for 3-[2-methoxyethyl(pentan-3-yl)amino]-3-phenylpropanethioamide is CCC(CC)N(CCOC)C(CC(N)=S)c1ccccc1.
What is the InChIKey of 3-[2-methoxyethyl(pentan-3-yl)amino]-3-phenylpropanethioamide?
The InChIKey is IEKQGYKVTPUYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-4-15(5-2)19(11-12-20-3)16(13-17(18)21)14-9-7-6-8-10-14/h6-10,15-16H,4-5,11-13H2,1-3H3,(H2,18,21).
What are the key properties of 3-[2-methoxyethyl(pentan-3-yl)amino]-3-phenylpropanethioamide?
3-[2-methoxyethyl(pentan-3-yl)amino]-3-phenylpropanethioamide has a molecular weight of 308.49 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl(pentan-3-yl)amino]-3-phenylpropanethioamide is sourced from PubChem (CID 62780451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).