4-methoxybenzenecarbothioamide

C8H9NOS — CID 736827

IUPAC4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C8H9NOS/c1-10-7-4-2-6(3-5-7)8(9)11/h2-5H,1H3,(H2,9,11)
InChIKeyWKWVTPKUHJOVTI-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.33
Rot. Bonds2

About 4-methoxybenzenecarbothioamide

4-methoxybenzenecarbothioamide (PubChem CID 736827) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-methoxybenzenecarbothioamide
PubChem CID736827
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C8H9NOS/c1-10-7-4-2-6(3-5-7)8(9)11/h2-5H,1H3,(H2,9,11)
InChIKeyWKWVTPKUHJOVTI-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 4-methoxybenzenecarbothioamide?
The IUPAC name of 4-methoxybenzenecarbothioamide (CID 736827) is 4-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-methoxybenzenecarbothioamide?
The canonical SMILES for 4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-methoxybenzenecarbothioamide?
The InChIKey is WKWVTPKUHJOVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-10-7-4-2-6(3-5-7)8(9)11/h2-5H,1H3,(H2,9,11).
What are the key properties of 4-methoxybenzenecarbothioamide?
4-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 4-methoxybenzenecarbothioamide is sourced from PubChem (CID 736827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).