3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide

C16H26N2O2S — CID 43290330

IUPAC3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide
SMILESCCCCN(CC)CC(O)COc1cccc(C(N)=S)c1
InChIInChI=1S/C16H26N2O2S/c1-3-5-9-18(4-2)11-14(19)12-20-15-8-6-7-13(10-15)16(17)21/h6-8,10,14,19H,3-5,9,11-12H2,1-2H3,(H2,17,21)
InChIKeyQDZUETZTJFBFJK-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.18
Rot. Bonds10

About 3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide

3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide (PubChem CID 43290330) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide
PubChem CID43290330
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide
SMILESCCCCN(CC)CC(O)COc1cccc(C(N)=S)c1
InChIInChI=1S/C16H26N2O2S/c1-3-5-9-18(4-2)11-14(19)12-20-15-8-6-7-13(10-15)16(17)21/h6-8,10,14,19H,3-5,9,11-12H2,1-2H3,(H2,17,21)
InChIKeyQDZUETZTJFBFJK-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
CID 43290361
1-[4-(aminomethyl)phenoxy]-3-[butyl(ethyl)amino]propan-2-ol
CID 43253651
3-[2-hydroxy-3-[methyl(2-methylsulfanylethyl)amino]propoxy]benzenecarbothioamide
CID 115985890
3-(2,3-dihydroxypropoxy)benzenecarbothioamide
CID 82849718
1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 110877527
3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide
CID 43290321
1-[3-(aminomethyl)phenoxy]-3-[butyl(2-hydroxyethyl)amino]propan-2-ol
CID 61444597
4-[3-[ethyl(2-methoxyethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide
CID 61448339
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide
CID 61376930
3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide
CID 43290259
3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide
CID 43541155
1-[[3-[3-(aminomethyl)phenoxy]-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol
CID 79380270

Frequently Asked Questions

What is the IUPAC name of 3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide?
The IUPAC name of 3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide (CID 43290330) is 3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide?
The canonical SMILES for 3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide is CCCCN(CC)CC(O)COc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide?
The InChIKey is QDZUETZTJFBFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-3-5-9-18(4-2)11-14(19)12-20-15-8-6-7-13(10-15)16(17)21/h6-8,10,14,19H,3-5,9,11-12H2,1-2H3,(H2,17,21).
What are the key properties of 3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide?
3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]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 3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide is sourced from PubChem (CID 43290330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).