2-[methyl(3-phenoxypropyl)amino]ethanethioamide

C12H18N2OS — CID 62936274

IUPAC2-[methyl(3-phenoxypropyl)amino]ethanethioamide
SMILESCN(CCCOc1ccccc1)CC(N)=S
InChIInChI=1S/C12H18N2OS/c1-14(10-12(13)16)8-5-9-15-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H2,13,16)
InChIKeyTZSFKKDUBFNTJF-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.67
Rot. Bonds7

About 2-[methyl(3-phenoxypropyl)amino]ethanethioamide

2-[methyl(3-phenoxypropyl)amino]ethanethioamide (PubChem CID 62936274) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-[methyl(3-phenoxypropyl)amino]ethanethioamide.

Molecular Properties

Compound Name2-[methyl(3-phenoxypropyl)amino]ethanethioamide
PubChem CID62936274
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-[methyl(3-phenoxypropyl)amino]ethanethioamide
SMILESCN(CCCOc1ccccc1)CC(N)=S
InChIInChI=1S/C12H18N2OS/c1-14(10-12(13)16)8-5-9-15-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H2,13,16)
InChIKeyTZSFKKDUBFNTJF-UHFFFAOYSA-N
XLogP1.67
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
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

ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767
3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine
CID 87013054
N-(4-chlorophenyl)-2-[methyl(3-phenoxypropyl)amino]acetamide
CID 9040068
2-hydroxy-3-[methyl(3-phenoxypropyl)amino]-2-phenylpropanamide
CID 122154557
2-[methyl(2-phenoxyethyl)amino]acetic acid;hydrochloride
CID 170904752
1-[methyl(3-phenoxypropyl)amino]butan-2-ol
CID 142108769
3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid
CID 11823669
N-methyl-N-(3-phenoxypropyl)acetamide
CID 60757278
3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide
CID 43290321
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide
CID 62969319
N-[2-(4-chlorophenyl)ethyl]-2-[methyl(3-phenoxypropyl)amino]acetamide
CID 55648751

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(3-phenoxypropyl)amino]ethanethioamide?
The IUPAC name of 2-[methyl(3-phenoxypropyl)amino]ethanethioamide (CID 62936274) is 2-[methyl(3-phenoxypropyl)amino]ethanethioamide.
What is the SMILES notation for 2-[methyl(3-phenoxypropyl)amino]ethanethioamide?
The canonical SMILES for 2-[methyl(3-phenoxypropyl)amino]ethanethioamide is CN(CCCOc1ccccc1)CC(N)=S.
What is the InChIKey of 2-[methyl(3-phenoxypropyl)amino]ethanethioamide?
The InChIKey is TZSFKKDUBFNTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-14(10-12(13)16)8-5-9-15-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H2,13,16).
What are the key properties of 2-[methyl(3-phenoxypropyl)amino]ethanethioamide?
2-[methyl(3-phenoxypropyl)amino]ethanethioamide has a molecular weight of 238.36 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3-phenoxypropyl)amino]ethanethioamide is sourced from PubChem (CID 62936274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).