ethane;methyl N-(4-methoxyphenyl)methanimidothioate

C11H17NOS — CID 143173626

IUPACethane;methyl N-(4-methoxyphenyl)methanimidothioate
SMILESCC.COc1ccc(/N=C/SC)cc1
InChIInChI=1S/C9H11NOS.C2H6/c1-11-9-5-3-8(4-6-9)10-7-12-2;1-2/h3-7H,1-2H3;1-2H3/b10-7+;
InChIKeyMGKVKDVWGYEZRL-HCUGZAAXSA-N
MW211.33 g/mol
LogP3.74
Rot. Bonds3

About ethane;methyl N-(4-methoxyphenyl)methanimidothioate

ethane;methyl N-(4-methoxyphenyl)methanimidothioate (PubChem CID 143173626) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is ethane;methyl N-(4-methoxyphenyl)methanimidothioate.

Molecular Properties

Compound Nameethane;methyl N-(4-methoxyphenyl)methanimidothioate
PubChem CID143173626
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Nameethane;methyl N-(4-methoxyphenyl)methanimidothioate
SMILESCC.COc1ccc(/N=C/SC)cc1
InChIInChI=1S/C9H11NOS.C2H6/c1-11-9-5-3-8(4-6-9)10-7-12-2;1-2/h3-7H,1-2H3;1-2H3/b10-7+;
InChIKeyMGKVKDVWGYEZRL-HCUGZAAXSA-N
XLogP3.74
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 ethane;methyl N-(4-methoxyphenyl)methanimidothioate?
The IUPAC name of ethane;methyl N-(4-methoxyphenyl)methanimidothioate (CID 143173626) is ethane;methyl N-(4-methoxyphenyl)methanimidothioate.
What is the SMILES notation for ethane;methyl N-(4-methoxyphenyl)methanimidothioate?
The canonical SMILES for ethane;methyl N-(4-methoxyphenyl)methanimidothioate is CC.COc1ccc(/N=C/SC)cc1.
What is the InChIKey of ethane;methyl N-(4-methoxyphenyl)methanimidothioate?
The InChIKey is MGKVKDVWGYEZRL-HCUGZAAXSA-N. The full InChI is InChI=1S/C9H11NOS.C2H6/c1-11-9-5-3-8(4-6-9)10-7-12-2;1-2/h3-7H,1-2H3;1-2H3/b10-7+;.
What are the key properties of ethane;methyl N-(4-methoxyphenyl)methanimidothioate?
ethane;methyl N-(4-methoxyphenyl)methanimidothioate has a molecular weight of 211.33 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-(4-methoxyphenyl)methanimidothioate is sourced from PubChem (CID 143173626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).