3-methoxy-2-pentoxybenzenecarbothioamide

C13H19NO2S — CID 20987605

IUPAC3-methoxy-2-pentoxybenzenecarbothioamide
SMILESCCCCCOc1c(OC)cccc1C(N)=S
InChIInChI=1S/C13H19NO2S/c1-3-4-5-9-16-12-10(13(14)17)7-6-8-11(12)15-2/h6-8H,3-5,9H2,1-2H3,(H2,14,17)
InChIKeyUTRYIIARFGQXHV-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.90
Rot. Bonds7

About 3-methoxy-2-pentoxybenzenecarbothioamide

3-methoxy-2-pentoxybenzenecarbothioamide (PubChem CID 20987605) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-methoxy-2-pentoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-methoxy-2-pentoxybenzenecarbothioamide
PubChem CID20987605
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-methoxy-2-pentoxybenzenecarbothioamide
SMILESCCCCCOc1c(OC)cccc1C(N)=S
InChIInChI=1S/C13H19NO2S/c1-3-4-5-9-16-12-10(13(14)17)7-6-8-11(12)15-2/h6-8H,3-5,9H2,1-2H3,(H2,14,17)
InChIKeyUTRYIIARFGQXHV-UHFFFAOYSA-N
XLogP2.90
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.90
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-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505
3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide
CID 22687601
3-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
CID 22683500
hexyl 2-ethoxy-3-methoxybenzoate
CID 82186457
2-dodecoxy-1-methoxy-3-propoxybenzene
CID 142743634
4-(2,6-dimethoxyphenoxy)butanethioamide
CID 24696993
(3-methoxy-2-nonoxyphenyl)methanol
CID 43471510
2-ethyl-3-methoxybenzenecarbothioamide
CID 91875220
3-butoxy-2-(2-methoxyphenoxy)benzamide
CID 118525333
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide
CID 107108752

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-pentoxybenzenecarbothioamide?
The IUPAC name of 3-methoxy-2-pentoxybenzenecarbothioamide (CID 20987605) is 3-methoxy-2-pentoxybenzenecarbothioamide.
What is the SMILES notation for 3-methoxy-2-pentoxybenzenecarbothioamide?
The canonical SMILES for 3-methoxy-2-pentoxybenzenecarbothioamide is CCCCCOc1c(OC)cccc1C(N)=S.
What is the InChIKey of 3-methoxy-2-pentoxybenzenecarbothioamide?
The InChIKey is UTRYIIARFGQXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-4-5-9-16-12-10(13(14)17)7-6-8-11(12)15-2/h6-8H,3-5,9H2,1-2H3,(H2,14,17).
What are the key properties of 3-methoxy-2-pentoxybenzenecarbothioamide?
3-methoxy-2-pentoxybenzenecarbothioamide has a molecular weight of 253.37 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-pentoxybenzenecarbothioamide is sourced from PubChem (CID 20987605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).