1-N-methylsulfanylpropane-1,2-diimine

C4H8N2S — CID 123518003

IUPAC1-N-methylsulfanylpropane-1,2-diimine
SMILES[H]/N=C(\C)C=NSC
InChIInChI=1S/C4H8N2S/c1-4(5)3-6-7-2/h3,5H,1-2H3/b5-4+,6-3?
InChIKeyKRLRQOCUMZDTGS-WRRLXBNQSA-N
MW116.19 g/mol
LogP1.37
Rot. Bonds2

About 1-N-methylsulfanylpropane-1,2-diimine

1-N-methylsulfanylpropane-1,2-diimine (PubChem CID 123518003) has the molecular formula C4H8N2S and a molecular weight of 116.19 g/mol. Its IUPAC name is 1-N-methylsulfanylpropane-1,2-diimine.

Molecular Properties

Compound Name1-N-methylsulfanylpropane-1,2-diimine
PubChem CID123518003
Molecular FormulaC4H8N2S
Molecular Weight116.19 g/mol
Exact Mass116.04
IUPAC Name1-N-methylsulfanylpropane-1,2-diimine
SMILES[H]/N=C(\C)C=NSC
InChIInChI=1S/C4H8N2S/c1-4(5)3-6-7-2/h3,5H,1-2H3/b5-4+,6-3?
InChIKeyKRLRQOCUMZDTGS-WRRLXBNQSA-N
XLogP1.37
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.19
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-methylsulfanylpropane-1,2-diimine?
The IUPAC name of 1-N-methylsulfanylpropane-1,2-diimine (CID 123518003) is 1-N-methylsulfanylpropane-1,2-diimine.
What is the SMILES notation for 1-N-methylsulfanylpropane-1,2-diimine?
The canonical SMILES for 1-N-methylsulfanylpropane-1,2-diimine is [H]/N=C(\C)C=NSC.
What is the InChIKey of 1-N-methylsulfanylpropane-1,2-diimine?
The InChIKey is KRLRQOCUMZDTGS-WRRLXBNQSA-N. The full InChI is InChI=1S/C4H8N2S/c1-4(5)3-6-7-2/h3,5H,1-2H3/b5-4+,6-3?.
What are the key properties of 1-N-methylsulfanylpropane-1,2-diimine?
1-N-methylsulfanylpropane-1,2-diimine has a molecular weight of 116.19 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methylsulfanylpropane-1,2-diimine is sourced from PubChem (CID 123518003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).