N-(4-methoxyphenyl)ethanethioamide

C9H11NOS — CID 3034157

IUPACN-(4-methoxyphenyl)ethanethioamide
SMILESCOc1ccc(NC(C)=S)cc1
InChIInChI=1S/C9H11NOS/c1-7(12)10-8-3-5-9(11-2)6-4-8/h3-6H,1-2H3,(H,10,12)
InChIKeyWZNUJVLBHDEJDY-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.45
Rot. Bonds2

About N-(4-methoxyphenyl)ethanethioamide

N-(4-methoxyphenyl)ethanethioamide (PubChem CID 3034157) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is N-(4-methoxyphenyl)ethanethioamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)ethanethioamide
PubChem CID3034157
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC NameN-(4-methoxyphenyl)ethanethioamide
SMILESCOc1ccc(NC(C)=S)cc1
InChIInChI=1S/C9H11NOS/c1-7(12)10-8-3-5-9(11-2)6-4-8/h3-6H,1-2H3,(H,10,12)
InChIKeyWZNUJVLBHDEJDY-UHFFFAOYSA-N
XLogP2.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.45
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 N-(4-methoxyphenyl)ethanethioamide?
The IUPAC name of N-(4-methoxyphenyl)ethanethioamide (CID 3034157) is N-(4-methoxyphenyl)ethanethioamide.
What is the SMILES notation for N-(4-methoxyphenyl)ethanethioamide?
The canonical SMILES for N-(4-methoxyphenyl)ethanethioamide is COc1ccc(NC(C)=S)cc1.
What is the InChIKey of N-(4-methoxyphenyl)ethanethioamide?
The InChIKey is WZNUJVLBHDEJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-7(12)10-8-3-5-9(11-2)6-4-8/h3-6H,1-2H3,(H,10,12).
What are the key properties of N-(4-methoxyphenyl)ethanethioamide?
N-(4-methoxyphenyl)ethanethioamide has a molecular weight of 181.26 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)ethanethioamide is sourced from PubChem (CID 3034157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).