4-methoxy-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide

C14H20N2O2S — CID 82738637

IUPAC4-methoxy-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1CN(C)C1CCOC1
InChIInChI=1S/C14H20N2O2S/c1-16(12-5-6-18-9-12)8-11-7-10(14(15)19)3-4-13(11)17-2/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,15,19)
InChIKeyJXCDGLFHCYBOMN-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.55
Rot. Bonds5

About 4-methoxy-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide

4-methoxy-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide (PubChem CID 82738637) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-methoxy-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide
PubChem CID82738637
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name4-methoxy-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1CN(C)C1CCOC1
InChIInChI=1S/C14H20N2O2S/c1-16(12-5-6-18-9-12)8-11-7-10(14(15)19)3-4-13(11)17-2/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,15,19)
InChIKeyJXCDGLFHCYBOMN-UHFFFAOYSA-N
XLogP1.55
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-methoxy-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide (CID 82738637) is 4-methoxy-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-methoxy-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide is COc1ccc(C(N)=S)cc1CN(C)C1CCOC1.
What is the InChIKey of 4-methoxy-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide?
The InChIKey is JXCDGLFHCYBOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-16(12-5-6-18-9-12)8-11-7-10(14(15)19)3-4-13(11)17-2/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,15,19).
What are the key properties of 4-methoxy-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide?
4-methoxy-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide has a molecular weight of 280.39 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 82738637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).