2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide

C16H26N2OS — CID 43290732

IUPAC2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide
SMILESCCC(C)N(CC)CCCOc1ccccc1C(N)=S
InChIInChI=1S/C16H26N2OS/c1-4-13(3)18(5-2)11-8-12-19-15-10-7-6-9-14(15)16(17)20/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H2,17,20)
InChIKeyZXOZWXHCGGZBRZ-UHFFFAOYSA-N
MW294.46 g/mol
LogP3.21
Rot. Bonds9

About 2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide

2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide (PubChem CID 43290732) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide
PubChem CID43290732
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide
SMILESCCC(C)N(CC)CCCOc1ccccc1C(N)=S
InChIInChI=1S/C16H26N2OS/c1-4-13(3)18(5-2)11-8-12-19-15-10-7-6-9-14(15)16(17)20/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H2,17,20)
InChIKeyZXOZWXHCGGZBRZ-UHFFFAOYSA-N
XLogP3.21
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.21
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

2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide
CID 104552086
2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide
CID 43295824
2-[2-[butan-2-yl(ethyl)amino]ethoxy]benzohydrazide
CID 63572715
2-hexoxybenzenecarbothioamide
CID 22684505
2-nonoxybenzenecarbothioamide
CID 43129448
2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide
CID 66276542
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
2-(3-ethylsulfonylpropoxy)benzenecarbothioamide
CID 65092803
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 106447668
2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide
CID 43291145
N-ethyl-N-[2-(2-ethylphenoxy)ethyl]butan-2-amine
CID 123572805

Frequently Asked Questions

What is the IUPAC name of 2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide?
The IUPAC name of 2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide (CID 43290732) is 2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide?
The canonical SMILES for 2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide is CCC(C)N(CC)CCCOc1ccccc1C(N)=S.
What is the InChIKey of 2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide?
The InChIKey is ZXOZWXHCGGZBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-4-13(3)18(5-2)11-8-12-19-15-10-7-6-9-14(15)16(17)20/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H2,17,20).
What are the key properties of 2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide?
2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide has a molecular weight of 294.46 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide is sourced from PubChem (CID 43290732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).