2,4-dimethoxybenzenecarbothioamide

C9H11NO2S — CID 3857241

IUPAC2,4-dimethoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(OC)c1
InChIInChI=1S/C9H11NO2S/c1-11-6-3-4-7(9(10)13)8(5-6)12-2/h3-5H,1-2H3,(H2,10,13)
InChIKeyKYGPUPQKDUNOLW-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.34
Rot. Bonds3

About 2,4-dimethoxybenzenecarbothioamide

2,4-dimethoxybenzenecarbothioamide (PubChem CID 3857241) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2,4-dimethoxybenzenecarbothioamide.

Molecular Properties

Compound Name2,4-dimethoxybenzenecarbothioamide
PubChem CID3857241
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2,4-dimethoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(OC)c1
InChIInChI=1S/C9H11NO2S/c1-11-6-3-4-7(9(10)13)8(5-6)12-2/h3-5H,1-2H3,(H2,10,13)
InChIKeyKYGPUPQKDUNOLW-UHFFFAOYSA-N
XLogP1.34
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,4-dimethoxybenzenecarbothioamide?
The IUPAC name of 2,4-dimethoxybenzenecarbothioamide (CID 3857241) is 2,4-dimethoxybenzenecarbothioamide.
What is the SMILES notation for 2,4-dimethoxybenzenecarbothioamide?
The canonical SMILES for 2,4-dimethoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(OC)c1.
What is the InChIKey of 2,4-dimethoxybenzenecarbothioamide?
The InChIKey is KYGPUPQKDUNOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-11-6-3-4-7(9(10)13)8(5-6)12-2/h3-5H,1-2H3,(H2,10,13).
What are the key properties of 2,4-dimethoxybenzenecarbothioamide?
2,4-dimethoxybenzenecarbothioamide has a molecular weight of 197.26 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxybenzenecarbothioamide is sourced from PubChem (CID 3857241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).