methyl (Z)-N,4-dimethyl-3-(methylideneamino)pent-2-enimidothioate

C9H16N2S — CID 138534351

IUPACmethyl (Z)-N,4-dimethyl-3-(methylideneamino)pent-2-enimidothioate
SMILESC=N/C(=C\C(=N\C)SC)C(C)C
InChIInChI=1S/C9H16N2S/c1-7(2)8(10-3)6-9(11-4)12-5/h6-7H,3H2,1-2,4-5H3/b8-6-,11-9-
InChIKeyQNLSNUBZTUIOID-BBDSXROGSA-N
MW184.31 g/mol
LogP2.62
Rot. Bonds3

About methyl (Z)-N,4-dimethyl-3-(methylideneamino)pent-2-enimidothioate

methyl (Z)-N,4-dimethyl-3-(methylideneamino)pent-2-enimidothioate (PubChem CID 138534351) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is methyl (Z)-N,4-dimethyl-3-(methylideneamino)pent-2-enimidothioate.

Molecular Properties

Compound Namemethyl (Z)-N,4-dimethyl-3-(methylideneamino)pent-2-enimidothioate
PubChem CID138534351
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Namemethyl (Z)-N,4-dimethyl-3-(methylideneamino)pent-2-enimidothioate
SMILESC=N/C(=C\C(=N\C)SC)C(C)C
InChIInChI=1S/C9H16N2S/c1-7(2)8(10-3)6-9(11-4)12-5/h6-7H,3H2,1-2,4-5H3/b8-6-,11-9-
InChIKeyQNLSNUBZTUIOID-BBDSXROGSA-N
XLogP2.62
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 52.62
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 methyl (Z)-N,4-dimethyl-3-(methylideneamino)pent-2-enimidothioate?
The IUPAC name of methyl (Z)-N,4-dimethyl-3-(methylideneamino)pent-2-enimidothioate (CID 138534351) is methyl (Z)-N,4-dimethyl-3-(methylideneamino)pent-2-enimidothioate.
What is the SMILES notation for methyl (Z)-N,4-dimethyl-3-(methylideneamino)pent-2-enimidothioate?
The canonical SMILES for methyl (Z)-N,4-dimethyl-3-(methylideneamino)pent-2-enimidothioate is C=N/C(=C\C(=N\C)SC)C(C)C.
What is the InChIKey of methyl (Z)-N,4-dimethyl-3-(methylideneamino)pent-2-enimidothioate?
The InChIKey is QNLSNUBZTUIOID-BBDSXROGSA-N. The full InChI is InChI=1S/C9H16N2S/c1-7(2)8(10-3)6-9(11-4)12-5/h6-7H,3H2,1-2,4-5H3/b8-6-,11-9-.
What are the key properties of methyl (Z)-N,4-dimethyl-3-(methylideneamino)pent-2-enimidothioate?
methyl (Z)-N,4-dimethyl-3-(methylideneamino)pent-2-enimidothioate has a molecular weight of 184.31 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-N,4-dimethyl-3-(methylideneamino)pent-2-enimidothioate is sourced from PubChem (CID 138534351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).