N-(2-methoxyphenyl)methanethioamide

C8H9NOS — CID 12770215

IUPACN-(2-methoxyphenyl)methanethioamide
SMILESCOc1ccccc1NC=S
InChIInChI=1S/C8H9NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-6H,1H3,(H,9,11)
InChIKeyKCOGVIFISRYJIS-UHFFFAOYSA-N
MW167.23 g/mol
LogP2.06
Rot. Bonds3

About N-(2-methoxyphenyl)methanethioamide

N-(2-methoxyphenyl)methanethioamide (PubChem CID 12770215) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is N-(2-methoxyphenyl)methanethioamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)methanethioamide
PubChem CID12770215
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC NameN-(2-methoxyphenyl)methanethioamide
SMILESCOc1ccccc1NC=S
InChIInChI=1S/C8H9NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-6H,1H3,(H,9,11)
InChIKeyKCOGVIFISRYJIS-UHFFFAOYSA-N
XLogP2.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.06
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-(2-methoxyphenyl)methanethioamide?
The IUPAC name of N-(2-methoxyphenyl)methanethioamide (CID 12770215) is N-(2-methoxyphenyl)methanethioamide.
What is the SMILES notation for N-(2-methoxyphenyl)methanethioamide?
The canonical SMILES for N-(2-methoxyphenyl)methanethioamide is COc1ccccc1NC=S.
What is the InChIKey of N-(2-methoxyphenyl)methanethioamide?
The InChIKey is KCOGVIFISRYJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-6H,1H3,(H,9,11).
What are the key properties of N-(2-methoxyphenyl)methanethioamide?
N-(2-methoxyphenyl)methanethioamide has a molecular weight of 167.23 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)methanethioamide is sourced from PubChem (CID 12770215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).