2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide

C13H19NO2S — CID 114216688

IUPAC2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(OCCCCCO)c1
InChIInChI=1S/C13H19NO2S/c1-10-5-6-11(13(14)17)12(9-10)16-8-4-2-3-7-15/h5-6,9,15H,2-4,7-8H2,1H3,(H2,14,17)
InChIKeyJJELZTDUCMHEQH-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.17
Rot. Bonds7

About 2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide

2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide (PubChem CID 114216688) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide
PubChem CID114216688
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(OCCCCCO)c1
InChIInChI=1S/C13H19NO2S/c1-10-5-6-11(13(14)17)12(9-10)16-8-4-2-3-7-15/h5-6,9,15H,2-4,7-8H2,1H3,(H2,14,17)
InChIKeyJJELZTDUCMHEQH-UHFFFAOYSA-N
XLogP2.17
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
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

5-[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]pentan-1-ol
CID 77003699
2-(2-hydroxyethoxy)-4-methylbenzamide
CID 67742497
5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
CID 83145351
4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22685383
6-(2-bromo-4-methylphenoxy)hexan-1-ol
CID 103801841
4-amino-2-(5-hydroxypentoxy)benzamide
CID 106955432
6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol
CID 107702679
N'-hydroxy-4-methyl-2-octoxybenzenecarboximidamide
CID 76999670
2-(2-aminoethoxy)-4-methylbenzamide
CID 62349382
3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide
CID 62228846
4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide
CID 107703833
11-(4-methylphenoxy)undecan-1-ol
CID 67541960

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide?
The IUPAC name of 2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide (CID 114216688) is 2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)c(OCCCCCO)c1.
What is the InChIKey of 2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide?
The InChIKey is JJELZTDUCMHEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10-5-6-11(13(14)17)12(9-10)16-8-4-2-3-7-15/h5-6,9,15H,2-4,7-8H2,1H3,(H2,14,17).
What are the key properties of 2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide?
2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide has a molecular weight of 253.37 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide is sourced from PubChem (CID 114216688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).