propan-2-yl N-methylethanimidothioate

C6H13NS — CID 89016080

IUPACpropan-2-yl N-methylethanimidothioate
SMILESC/N=C(\C)SC(C)C
InChIInChI=1S/C6H13NS/c1-5(2)8-6(3)7-4/h5H,1-4H3/b7-6+
InChIKeyCDIIBFRZOXHTIG-VOTSOKGWSA-N
MW131.24 g/mol
LogP2.18
Rot. Bonds1

About propan-2-yl N-methylethanimidothioate

propan-2-yl N-methylethanimidothioate (PubChem CID 89016080) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is propan-2-yl N-methylethanimidothioate.

Molecular Properties

Compound Namepropan-2-yl N-methylethanimidothioate
PubChem CID89016080
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Namepropan-2-yl N-methylethanimidothioate
SMILESC/N=C(\C)SC(C)C
InChIInChI=1S/C6H13NS/c1-5(2)8-6(3)7-4/h5H,1-4H3/b7-6+
InChIKeyCDIIBFRZOXHTIG-VOTSOKGWSA-N
XLogP2.18
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
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 N-methylethanimidothioate?
The IUPAC name of propan-2-yl N-methylethanimidothioate (CID 89016080) is propan-2-yl N-methylethanimidothioate.
What is the SMILES notation for propan-2-yl N-methylethanimidothioate?
The canonical SMILES for propan-2-yl N-methylethanimidothioate is C/N=C(\C)SC(C)C.
What is the InChIKey of propan-2-yl N-methylethanimidothioate?
The InChIKey is CDIIBFRZOXHTIG-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H13NS/c1-5(2)8-6(3)7-4/h5H,1-4H3/b7-6+.
What are the key properties of propan-2-yl N-methylethanimidothioate?
propan-2-yl N-methylethanimidothioate has a molecular weight of 131.24 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-methylethanimidothioate is sourced from PubChem (CID 89016080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).