3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide

C16H26N2O2S — CID 107199816

IUPAC3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide
SMILESCN(CCCCCO)CCCOc1cccc(C(N)=S)c1
InChIInChI=1S/C16H26N2O2S/c1-18(9-3-2-4-11-19)10-6-12-20-15-8-5-7-14(13-15)16(17)21/h5,7-8,13,19H,2-4,6,9-12H2,1H3,(H2,17,21)
InChIKeyGPHDHYDTBOBMRY-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.18
Rot. Bonds11

About 3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide

3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide (PubChem CID 107199816) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide
PubChem CID107199816
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide
SMILESCN(CCCCCO)CCCOc1cccc(C(N)=S)c1
InChIInChI=1S/C16H26N2O2S/c1-18(9-3-2-4-11-19)10-6-12-20-15-8-5-7-14(13-15)16(17)21/h5,7-8,13,19H,2-4,6,9-12H2,1H3,(H2,17,21)
InChIKeyGPHDHYDTBOBMRY-UHFFFAOYSA-N
XLogP2.18
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
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

3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide
CID 43290321
3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide
CID 63694187
5-[3-(3-aminophenoxy)propyl-methylamino]pentan-1-ol
CID 107198256
3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide
CID 106915665
3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427151
3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
CID 20987555
3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide
CID 79382237
3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 54884258
3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
CID 82938117
3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
CID 43291286
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide
CID 61376930
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide?
The IUPAC name of 3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide (CID 107199816) is 3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide?
The canonical SMILES for 3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide is CN(CCCCCO)CCCOc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide?
The InChIKey is GPHDHYDTBOBMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-18(9-3-2-4-11-19)10-6-12-20-15-8-5-7-14(13-15)16(17)21/h5,7-8,13,19H,2-4,6,9-12H2,1H3,(H2,17,21).
What are the key properties of 3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide?
3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide has a molecular weight of 310.46 g/mol, XLogP of 2.18, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide is sourced from PubChem (CID 107199816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).