methyl N-[(E)-prop-1-enyl]methanimidothioate

C5H9NS — CID 135161279

IUPACmethyl N-[(E)-prop-1-enyl]methanimidothioate
SMILESC/C=C/N=C/SC
InChIInChI=1S/C5H9NS/c1-3-4-6-5-7-2/h3-5H,1-2H3/b4-3+,6-5+
InChIKeyLOLBGKXMTFEMQC-VNKDHWASSA-N
MW115.20 g/mol
LogP1.91
Rot. Bonds2

About methyl N-[(E)-prop-1-enyl]methanimidothioate

methyl N-[(E)-prop-1-enyl]methanimidothioate (PubChem CID 135161279) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is methyl N-[(E)-prop-1-enyl]methanimidothioate.

Molecular Properties

Compound Namemethyl N-[(E)-prop-1-enyl]methanimidothioate
PubChem CID135161279
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Namemethyl N-[(E)-prop-1-enyl]methanimidothioate
SMILESC/C=C/N=C/SC
InChIInChI=1S/C5H9NS/c1-3-4-6-5-7-2/h3-5H,1-2H3/b4-3+,6-5+
InChIKeyLOLBGKXMTFEMQC-VNKDHWASSA-N
XLogP1.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 51.91
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 methyl N-[(E)-prop-1-enyl]methanimidothioate?
The IUPAC name of methyl N-[(E)-prop-1-enyl]methanimidothioate (CID 135161279) is methyl N-[(E)-prop-1-enyl]methanimidothioate.
What is the SMILES notation for methyl N-[(E)-prop-1-enyl]methanimidothioate?
The canonical SMILES for methyl N-[(E)-prop-1-enyl]methanimidothioate is C/C=C/N=C/SC.
What is the InChIKey of methyl N-[(E)-prop-1-enyl]methanimidothioate?
The InChIKey is LOLBGKXMTFEMQC-VNKDHWASSA-N. The full InChI is InChI=1S/C5H9NS/c1-3-4-6-5-7-2/h3-5H,1-2H3/b4-3+,6-5+.
What are the key properties of methyl N-[(E)-prop-1-enyl]methanimidothioate?
methyl N-[(E)-prop-1-enyl]methanimidothioate has a molecular weight of 115.20 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-prop-1-enyl]methanimidothioate is sourced from PubChem (CID 135161279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).