3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide

C17H19NO2S — CID 107108752

IUPAC3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide
SMILESCCCOc1ccccc1Oc1c(C)cccc1C(N)=S
InChIInChI=1S/C17H19NO2S/c1-3-11-19-14-9-4-5-10-15(14)20-16-12(2)7-6-8-13(16)17(18)21/h4-10H,3,11H2,1-2H3,(H2,18,21)
InChIKeySFZUPVBYPVPJRR-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.21
Rot. Bonds6

About 3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide

3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide (PubChem CID 107108752) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide
PubChem CID107108752
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide
SMILESCCCOc1ccccc1Oc1c(C)cccc1C(N)=S
InChIInChI=1S/C17H19NO2S/c1-3-11-19-14-9-4-5-10-15(14)20-16-12(2)7-6-8-13(16)17(18)21/h4-10H,3,11H2,1-2H3,(H2,18,21)
InChIKeySFZUPVBYPVPJRR-UHFFFAOYSA-N
XLogP4.21
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-(2-propoxyphenoxy)aniline
CID 115550861
3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 107108759
3-methyl-2-(2-propoxyphenoxy)benzonitrile
CID 107107419
2-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505
2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22682916
3-methoxy-2-pentoxybenzenecarbothioamide
CID 20987605
2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide
CID 107108780
N'-hydroxy-2-(2-propoxyphenoxy)benzenecarboximidamide
CID 43200019
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
3-butoxy-2-(2-methoxyphenoxy)benzamide
CID 118525333
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide?
The IUPAC name of 3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide (CID 107108752) is 3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide is CCCOc1ccccc1Oc1c(C)cccc1C(N)=S.
What is the InChIKey of 3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide?
The InChIKey is SFZUPVBYPVPJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-3-11-19-14-9-4-5-10-15(14)20-16-12(2)7-6-8-13(16)17(18)21/h4-10H,3,11H2,1-2H3,(H2,18,21).
What are the key properties of 3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide?
3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide has a molecular weight of 301.41 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide is sourced from PubChem (CID 107108752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).