2-(furan-2-ylmethoxy)-6-methylsulfanylbenzenecarbothioamide

C13H13NO2S2 — CID 113385775

IUPAC2-(furan-2-ylmethoxy)-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(OCc2ccco2)c1C(N)=S
InChIInChI=1S/C13H13NO2S2/c1-18-11-6-2-5-10(12(11)13(14)17)16-8-9-4-3-7-15-9/h2-7H,8H2,1H3,(H2,14,17)
InChIKeyHKQGNWIJRIZSAZ-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.21
Rot. Bonds5

About 2-(furan-2-ylmethoxy)-6-methylsulfanylbenzenecarbothioamide

2-(furan-2-ylmethoxy)-6-methylsulfanylbenzenecarbothioamide (PubChem CID 113385775) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-(furan-2-ylmethoxy)-6-methylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(furan-2-ylmethoxy)-6-methylsulfanylbenzenecarbothioamide
PubChem CID113385775
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name2-(furan-2-ylmethoxy)-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(OCc2ccco2)c1C(N)=S
InChIInChI=1S/C13H13NO2S2/c1-18-11-6-2-5-10(12(11)13(14)17)16-8-9-4-3-7-15-9/h2-7H,8H2,1H3,(H2,14,17)
InChIKeyHKQGNWIJRIZSAZ-UHFFFAOYSA-N
XLogP3.21
TPSA48.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.21
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-[(2-fluoro-3-methylphenoxy)methyl]furan
CID 107661924
2-hydroxy-6-methylsulfanylbenzenecarbothioamide
CID 136861846
[2-fluoro-6-(furan-2-ylmethoxy)phenyl]methanamine
CID 79516547
2-(furan-2-ylmethoxy)benzenecarboximidamide
CID 28601541
2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoic acid
CID 104825491
2-(furan-2-ylmethoxy)benzoic acid
CID 28604768
2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide
CID 103402530
3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
CID 63647649
4-[4-amino-3-(furan-2-ylmethoxy)phenyl]-2-(furan-2-ylmethoxy)aniline
CID 22741608
N-(furan-2-ylmethyl)-2-methylsulfanylaniline
CID 43683353
4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
CID 63647307
2-[butan-2-yl(ethyl)amino]-6-methylsulfanylbenzenecarbothioamide
CID 113385703

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethoxy)-6-methylsulfanylbenzenecarbothioamide?
The IUPAC name of 2-(furan-2-ylmethoxy)-6-methylsulfanylbenzenecarbothioamide (CID 113385775) is 2-(furan-2-ylmethoxy)-6-methylsulfanylbenzenecarbothioamide.
What is the SMILES notation for 2-(furan-2-ylmethoxy)-6-methylsulfanylbenzenecarbothioamide?
The canonical SMILES for 2-(furan-2-ylmethoxy)-6-methylsulfanylbenzenecarbothioamide is CSc1cccc(OCc2ccco2)c1C(N)=S.
What is the InChIKey of 2-(furan-2-ylmethoxy)-6-methylsulfanylbenzenecarbothioamide?
The InChIKey is HKQGNWIJRIZSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-18-11-6-2-5-10(12(11)13(14)17)16-8-9-4-3-7-15-9/h2-7H,8H2,1H3,(H2,14,17).
What are the key properties of 2-(furan-2-ylmethoxy)-6-methylsulfanylbenzenecarbothioamide?
2-(furan-2-ylmethoxy)-6-methylsulfanylbenzenecarbothioamide has a molecular weight of 279.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethoxy)-6-methylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 113385775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).