methylsulfanyl (2Z)-N-methylpenta-2,4-dienimidothioate

C7H11NS2 — CID 126587390

IUPACmethylsulfanyl (2Z)-N-methylpenta-2,4-dienimidothioate
SMILESC=C/C=C\C(=N\C)SSC
InChIInChI=1S/C7H11NS2/c1-4-5-6-7(8-2)10-9-3/h4-6H,1H2,2-3H3/b6-5-,8-7-
InChIKeyCYHRFZWBOHOHSJ-ISTTXYCBSA-N
MW173.31 g/mol
LogP2.77
Rot. Bonds3

About methylsulfanyl (2Z)-N-methylpenta-2,4-dienimidothioate

methylsulfanyl (2Z)-N-methylpenta-2,4-dienimidothioate (PubChem CID 126587390) has the molecular formula C7H11NS2 and a molecular weight of 173.31 g/mol. Its IUPAC name is methylsulfanyl (2Z)-N-methylpenta-2,4-dienimidothioate.

Molecular Properties

Compound Namemethylsulfanyl (2Z)-N-methylpenta-2,4-dienimidothioate
PubChem CID126587390
Molecular FormulaC7H11NS2
Molecular Weight173.31 g/mol
Exact Mass173.03
IUPAC Namemethylsulfanyl (2Z)-N-methylpenta-2,4-dienimidothioate
SMILESC=C/C=C\C(=N\C)SSC
InChIInChI=1S/C7H11NS2/c1-4-5-6-7(8-2)10-9-3/h4-6H,1H2,2-3H3/b6-5-,8-7-
InChIKeyCYHRFZWBOHOHSJ-ISTTXYCBSA-N
XLogP2.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylsulfanyl (2Z)-N-methylpenta-2,4-dienimidothioate?
The IUPAC name of methylsulfanyl (2Z)-N-methylpenta-2,4-dienimidothioate (CID 126587390) is methylsulfanyl (2Z)-N-methylpenta-2,4-dienimidothioate.
What is the SMILES notation for methylsulfanyl (2Z)-N-methylpenta-2,4-dienimidothioate?
The canonical SMILES for methylsulfanyl (2Z)-N-methylpenta-2,4-dienimidothioate is C=C/C=C\C(=N\C)SSC.
What is the InChIKey of methylsulfanyl (2Z)-N-methylpenta-2,4-dienimidothioate?
The InChIKey is CYHRFZWBOHOHSJ-ISTTXYCBSA-N. The full InChI is InChI=1S/C7H11NS2/c1-4-5-6-7(8-2)10-9-3/h4-6H,1H2,2-3H3/b6-5-,8-7-.
What are the key properties of methylsulfanyl (2Z)-N-methylpenta-2,4-dienimidothioate?
methylsulfanyl (2Z)-N-methylpenta-2,4-dienimidothioate has a molecular weight of 173.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanyl (2Z)-N-methylpenta-2,4-dienimidothioate is sourced from PubChem (CID 126587390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).