propan-2-yl methanimidothioate

C4H9NS — CID 89365201

IUPACpropan-2-yl methanimidothioate
SMILES[H]/N=C/SC(C)C
InChIInChI=1S/C4H9NS/c1-4(2)6-3-5/h3-5H,1-2H3/b5-3+
InChIKeyKAIAXARKENBDEM-HWKANZROSA-N
MW103.19 g/mol
LogP1.74
Rot. Bonds2

About propan-2-yl methanimidothioate

propan-2-yl methanimidothioate (PubChem CID 89365201) has the molecular formula C4H9NS and a molecular weight of 103.19 g/mol. Its IUPAC name is propan-2-yl methanimidothioate.

Molecular Properties

Compound Namepropan-2-yl methanimidothioate
PubChem CID89365201
Molecular FormulaC4H9NS
Molecular Weight103.19 g/mol
Exact Mass103.05
IUPAC Namepropan-2-yl methanimidothioate
SMILES[H]/N=C/SC(C)C
InChIInChI=1S/C4H9NS/c1-4(2)6-3-5/h3-5H,1-2H3/b5-3+
InChIKeyKAIAXARKENBDEM-HWKANZROSA-N
XLogP1.74
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.19
LogP ≤ 51.74
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 propan-2-yl methanimidothioate?
The IUPAC name of propan-2-yl methanimidothioate (CID 89365201) is propan-2-yl methanimidothioate.
What is the SMILES notation for propan-2-yl methanimidothioate?
The canonical SMILES for propan-2-yl methanimidothioate is [H]/N=C/SC(C)C.
What is the InChIKey of propan-2-yl methanimidothioate?
The InChIKey is KAIAXARKENBDEM-HWKANZROSA-N. The full InChI is InChI=1S/C4H9NS/c1-4(2)6-3-5/h3-5H,1-2H3/b5-3+.
What are the key properties of propan-2-yl methanimidothioate?
propan-2-yl methanimidothioate has a molecular weight of 103.19 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl methanimidothioate is sourced from PubChem (CID 89365201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).