(2-oxoethanimidoyl) 3-methylbenzenecarboximidothioate

C10H10N2OS — CID 178139231

IUPAC(2-oxoethanimidoyl) 3-methylbenzenecarboximidothioate
SMILES[H]/N=C(\S/C(C=O)=N/[H])c1cccc(C)c1
InChIInChI=1S/C10H10N2OS/c1-7-3-2-4-8(5-7)10(12)14-9(11)6-13/h2-6,11-12H,1H3/b11-9+,12-10-
InChIKeyMINXFZNURHAEON-IXIPZQGVSA-N
MW206.27 g/mol
LogP2.23
Rot. Bonds2

About (2-oxoethanimidoyl) 3-methylbenzenecarboximidothioate

(2-oxoethanimidoyl) 3-methylbenzenecarboximidothioate (PubChem CID 178139231) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is (2-oxoethanimidoyl) 3-methylbenzenecarboximidothioate.

Molecular Properties

Compound Name(2-oxoethanimidoyl) 3-methylbenzenecarboximidothioate
PubChem CID178139231
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name(2-oxoethanimidoyl) 3-methylbenzenecarboximidothioate
SMILES[H]/N=C(\S/C(C=O)=N/[H])c1cccc(C)c1
InChIInChI=1S/C10H10N2OS/c1-7-3-2-4-8(5-7)10(12)14-9(11)6-13/h2-6,11-12H,1H3/b11-9+,12-10-
InChIKeyMINXFZNURHAEON-IXIPZQGVSA-N
XLogP2.23
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxoethanimidoyl) 3-methylbenzenecarboximidothioate?
The IUPAC name of (2-oxoethanimidoyl) 3-methylbenzenecarboximidothioate (CID 178139231) is (2-oxoethanimidoyl) 3-methylbenzenecarboximidothioate.
What is the SMILES notation for (2-oxoethanimidoyl) 3-methylbenzenecarboximidothioate?
The canonical SMILES for (2-oxoethanimidoyl) 3-methylbenzenecarboximidothioate is [H]/N=C(\S/C(C=O)=N/[H])c1cccc(C)c1.
What is the InChIKey of (2-oxoethanimidoyl) 3-methylbenzenecarboximidothioate?
The InChIKey is MINXFZNURHAEON-IXIPZQGVSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-7-3-2-4-8(5-7)10(12)14-9(11)6-13/h2-6,11-12H,1H3/b11-9+,12-10-.
What are the key properties of (2-oxoethanimidoyl) 3-methylbenzenecarboximidothioate?
(2-oxoethanimidoyl) 3-methylbenzenecarboximidothioate has a molecular weight of 206.27 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxoethanimidoyl) 3-methylbenzenecarboximidothioate is sourced from PubChem (CID 178139231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).