(4-methylphenyl) methanimidothioate

C8H9NS — CID 89431123

IUPAC(4-methylphenyl) methanimidothioate
SMILES[H]/N=C/Sc1ccc(C)cc1
InChIInChI=1S/C8H9NS/c1-7-2-4-8(5-3-7)10-6-9/h2-6,9H,1H3/b9-6+
InChIKeyIVVRCHAXDDIYHP-RMKNXTFCSA-N
MW151.23 g/mol
LogP2.69
Rot. Bonds2

About (4-methylphenyl) methanimidothioate

(4-methylphenyl) methanimidothioate (PubChem CID 89431123) has the molecular formula C8H9NS and a molecular weight of 151.23 g/mol. Its IUPAC name is (4-methylphenyl) methanimidothioate.

Molecular Properties

Compound Name(4-methylphenyl) methanimidothioate
PubChem CID89431123
Molecular FormulaC8H9NS
Molecular Weight151.23 g/mol
Exact Mass151.05
IUPAC Name(4-methylphenyl) methanimidothioate
SMILES[H]/N=C/Sc1ccc(C)cc1
InChIInChI=1S/C8H9NS/c1-7-2-4-8(5-3-7)10-6-9/h2-6,9H,1H3/b9-6+
InChIKeyIVVRCHAXDDIYHP-RMKNXTFCSA-N
XLogP2.69
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4-methylphenyl) methanimidothioate?
The IUPAC name of (4-methylphenyl) methanimidothioate (CID 89431123) is (4-methylphenyl) methanimidothioate.
What is the SMILES notation for (4-methylphenyl) methanimidothioate?
The canonical SMILES for (4-methylphenyl) methanimidothioate is [H]/N=C/Sc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl) methanimidothioate?
The InChIKey is IVVRCHAXDDIYHP-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H9NS/c1-7-2-4-8(5-3-7)10-6-9/h2-6,9H,1H3/b9-6+.
What are the key properties of (4-methylphenyl) methanimidothioate?
(4-methylphenyl) methanimidothioate has a molecular weight of 151.23 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) methanimidothioate is sourced from PubChem (CID 89431123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).