2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide

C14H19NO3S — CID 65343766

IUPAC2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide
SMILESCOc1ccc(COCC2CCOC2)cc1C(N)=S
InChIInChI=1S/C14H19NO3S/c1-16-13-3-2-10(6-12(13)14(15)19)7-18-9-11-4-5-17-8-11/h2-3,6,11H,4-5,7-9H2,1H3,(H2,15,19)
InChIKeyRBEOFBWNWKWJHS-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.88
Rot. Bonds6

About 2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide

2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide (PubChem CID 65343766) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide
PubChem CID65343766
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide
SMILESCOc1ccc(COCC2CCOC2)cc1C(N)=S
InChIInChI=1S/C14H19NO3S/c1-16-13-3-2-10(6-12(13)14(15)19)7-18-9-11-4-5-17-8-11/h2-3,6,11H,4-5,7-9H2,1H3,(H2,15,19)
InChIKeyRBEOFBWNWKWJHS-UHFFFAOYSA-N
XLogP1.88
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide
CID 54977500
N'-hydroxy-2-methoxy-4-(oxan-4-ylmethoxymethyl)benzenecarboximidamide
CID 106790406
5-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
CID 65344143
2-methoxy-5-(octoxymethyl)benzenecarbothioamide
CID 65344193
2-bromo-5-(oxolan-3-ylmethoxymethyl)aniline
CID 115557537
4-methoxy-3-(oxolan-3-ylmethoxy)aniline
CID 61313811
N-methyl-1-[4-(oxolan-3-ylmethoxymethyl)phenyl]methanamine
CID 62484188
5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide
CID 65344197
5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide
CID 107929588
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339207
N'-hydroxy-2-methoxy-5-(oxan-2-ylmethoxymethyl)benzenecarboximidamide
CID 77066016
2-(3,4-dimethoxyphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43191422

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide?
The IUPAC name of 2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide (CID 65343766) is 2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide?
The canonical SMILES for 2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide is COc1ccc(COCC2CCOC2)cc1C(N)=S.
What is the InChIKey of 2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide?
The InChIKey is RBEOFBWNWKWJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-16-13-3-2-10(6-12(13)14(15)19)7-18-9-11-4-5-17-8-11/h2-3,6,11H,4-5,7-9H2,1H3,(H2,15,19).
What are the key properties of 2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide?
2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide has a molecular weight of 281.38 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 65343766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).