2-[2-hydroxy-3-[methyl(pentyl)amino]propoxy]benzenecarbothioamide

C16H26N2O2S — CID 43294901

IUPAC2-[2-hydroxy-3-[methyl(pentyl)amino]propoxy]benzenecarbothioamide
SMILESCCCCCN(C)CC(O)COc1ccccc1C(N)=S
InChIInChI=1S/C16H26N2O2S/c1-3-4-7-10-18(2)11-13(19)12-20-15-9-6-5-8-14(15)16(17)21/h5-6,8-9,13,19H,3-4,7,10-12H2,1-2H3,(H2,17,21)
InChIKeyWROSPGDNTZTDLT-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.18
Rot. Bonds10

About 2-[2-hydroxy-3-[methyl(pentyl)amino]propoxy]benzenecarbothioamide

2-[2-hydroxy-3-[methyl(pentyl)amino]propoxy]benzenecarbothioamide (PubChem CID 43294901) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[methyl(pentyl)amino]propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-hydroxy-3-[methyl(pentyl)amino]propoxy]benzenecarbothioamide
PubChem CID43294901
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name2-[2-hydroxy-3-[methyl(pentyl)amino]propoxy]benzenecarbothioamide
SMILESCCCCCN(C)CC(O)COc1ccccc1C(N)=S
InChIInChI=1S/C16H26N2O2S/c1-3-4-7-10-18(2)11-13(19)12-20-15-9-6-5-8-14(15)16(17)21/h5-6,8-9,13,19H,3-4,7,10-12H2,1-2H3,(H2,17,21)
InChIKeyWROSPGDNTZTDLT-UHFFFAOYSA-N
XLogP2.18
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505
2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide
CID 43295824
1-[4-(aminomethyl)phenoxy]-3-[methyl(pentyl)amino]propan-2-ol
CID 43294523
2-[[butyl(methyl)amino]methoxy]benzamide
CID 39255586
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide
CID 104552086
1-[2-(aminomethyl)phenoxy]-3-[2-(dimethylamino)ethyl-methylamino]propan-2-ol
CID 63694109
2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide
CID 43290732
1-(2-ethoxyphenyl)-2-[methyl(pentyl)amino]ethanone
CID 43796047
(2R)-1-[2-hydroxyethyl(methyl)amino]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 95232149
3-[2-hydroxy-3-[methyl(2-methylsulfanylethyl)amino]propoxy]benzenecarbothioamide
CID 115985890

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-[methyl(pentyl)amino]propoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-hydroxy-3-[methyl(pentyl)amino]propoxy]benzenecarbothioamide (CID 43294901) is 2-[2-hydroxy-3-[methyl(pentyl)amino]propoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-hydroxy-3-[methyl(pentyl)amino]propoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-hydroxy-3-[methyl(pentyl)amino]propoxy]benzenecarbothioamide is CCCCCN(C)CC(O)COc1ccccc1C(N)=S.
What is the InChIKey of 2-[2-hydroxy-3-[methyl(pentyl)amino]propoxy]benzenecarbothioamide?
The InChIKey is WROSPGDNTZTDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-3-4-7-10-18(2)11-13(19)12-20-15-9-6-5-8-14(15)16(17)21/h5-6,8-9,13,19H,3-4,7,10-12H2,1-2H3,(H2,17,21).
What are the key properties of 2-[2-hydroxy-3-[methyl(pentyl)amino]propoxy]benzenecarbothioamide?
2-[2-hydroxy-3-[methyl(pentyl)amino]propoxy]benzenecarbothioamide has a molecular weight of 310.46 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-[methyl(pentyl)amino]propoxy]benzenecarbothioamide is sourced from PubChem (CID 43294901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).