1-cyano-N-(4-methoxyphenyl)methanethioamide

C9H8N2OS — CID 3636623

IUPAC1-cyano-N-(4-methoxyphenyl)methanethioamide
SMILESCOc1ccc(NC(=S)C#N)cc1
InChIInChI=1S/C9H8N2OS/c1-12-8-4-2-7(3-5-8)11-9(13)6-10/h2-5H,1H3,(H,11,13)
InChIKeyJSNTULLDGTWAAQ-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.96
Rot. Bonds2

About 1-cyano-N-(4-methoxyphenyl)methanethioamide

1-cyano-N-(4-methoxyphenyl)methanethioamide (PubChem CID 3636623) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 1-cyano-N-(4-methoxyphenyl)methanethioamide.

Molecular Properties

Compound Name1-cyano-N-(4-methoxyphenyl)methanethioamide
PubChem CID3636623
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name1-cyano-N-(4-methoxyphenyl)methanethioamide
SMILESCOc1ccc(NC(=S)C#N)cc1
InChIInChI=1S/C9H8N2OS/c1-12-8-4-2-7(3-5-8)11-9(13)6-10/h2-5H,1H3,(H,11,13)
InChIKeyJSNTULLDGTWAAQ-UHFFFAOYSA-N
XLogP1.96
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.96
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 1-cyano-N-(4-methoxyphenyl)methanethioamide?
The IUPAC name of 1-cyano-N-(4-methoxyphenyl)methanethioamide (CID 3636623) is 1-cyano-N-(4-methoxyphenyl)methanethioamide.
What is the SMILES notation for 1-cyano-N-(4-methoxyphenyl)methanethioamide?
The canonical SMILES for 1-cyano-N-(4-methoxyphenyl)methanethioamide is COc1ccc(NC(=S)C#N)cc1.
What is the InChIKey of 1-cyano-N-(4-methoxyphenyl)methanethioamide?
The InChIKey is JSNTULLDGTWAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c1-12-8-4-2-7(3-5-8)11-9(13)6-10/h2-5H,1H3,(H,11,13).
What are the key properties of 1-cyano-N-(4-methoxyphenyl)methanethioamide?
1-cyano-N-(4-methoxyphenyl)methanethioamide has a molecular weight of 192.24 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(4-methoxyphenyl)methanethioamide is sourced from PubChem (CID 3636623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).