2-methoxybenzenecarbothioamide

C8H9NOS — CID 2759731

IUPAC2-methoxybenzenecarbothioamide
SMILESCOc1ccccc1C(N)=S
InChIInChI=1S/C8H9NOS/c1-10-7-5-3-2-4-6(7)8(9)11/h2-5H,1H3,(H2,9,11)
InChIKeyYNEHBLLUZJTDOL-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.33
Rot. Bonds2

About 2-methoxybenzenecarbothioamide

2-methoxybenzenecarbothioamide (PubChem CID 2759731) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-methoxybenzenecarbothioamide
PubChem CID2759731
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name2-methoxybenzenecarbothioamide
SMILESCOc1ccccc1C(N)=S
InChIInChI=1S/C8H9NOS/c1-10-7-5-3-2-4-6(7)8(9)11/h2-5H,1H3,(H2,9,11)
InChIKeyYNEHBLLUZJTDOL-UHFFFAOYSA-N
XLogP1.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methoxybenzenecarbothioamide?
The IUPAC name of 2-methoxybenzenecarbothioamide (CID 2759731) is 2-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-methoxybenzenecarbothioamide?
The canonical SMILES for 2-methoxybenzenecarbothioamide is COc1ccccc1C(N)=S.
What is the InChIKey of 2-methoxybenzenecarbothioamide?
The InChIKey is YNEHBLLUZJTDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-10-7-5-3-2-4-6(7)8(9)11/h2-5H,1H3,(H2,9,11).
What are the key properties of 2-methoxybenzenecarbothioamide?
2-methoxybenzenecarbothioamide has a molecular weight of 167.23 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybenzenecarbothioamide is sourced from PubChem (CID 2759731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).