ethane;sulfanyl N-[(E)-prop-1-enyl]methanimidothioate

C6H13NS2 — CID 143918430

IUPACethane;sulfanyl N-[(E)-prop-1-enyl]methanimidothioate
SMILESC/C=C/N=C/SS.CC
InChIInChI=1S/C4H7NS2.C2H6/c1-2-3-5-4-7-6;1-2/h2-4,6H,1H3;1-2H3/b3-2+,5-4+;
InChIKeyFTXHIZKMVMMIEK-STWYSWDKSA-N
MW163.31 g/mol
LogP3.15
Rot. Bonds2

About ethane;sulfanyl N-[(E)-prop-1-enyl]methanimidothioate

ethane;sulfanyl N-[(E)-prop-1-enyl]methanimidothioate (PubChem CID 143918430) has the molecular formula C6H13NS2 and a molecular weight of 163.31 g/mol. Its IUPAC name is ethane;sulfanyl N-[(E)-prop-1-enyl]methanimidothioate.

Molecular Properties

Compound Nameethane;sulfanyl N-[(E)-prop-1-enyl]methanimidothioate
PubChem CID143918430
Molecular FormulaC6H13NS2
Molecular Weight163.31 g/mol
Exact Mass163.05
IUPAC Nameethane;sulfanyl N-[(E)-prop-1-enyl]methanimidothioate
SMILESC/C=C/N=C/SS.CC
InChIInChI=1S/C4H7NS2.C2H6/c1-2-3-5-4-7-6;1-2/h2-4,6H,1H3;1-2H3/b3-2+,5-4+;
InChIKeyFTXHIZKMVMMIEK-STWYSWDKSA-N
XLogP3.15
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(Z)-prop-1-enyl]methanimidothioate
CID 89336407
1-methylsulfanyl-N-[(E)-prop-1-enyl]methanimidoyl chloride
CID 89339621
ethenyl N-prop-1-enylmethanimidothioate
CID 91557697
ethyl N-prop-1-enylmethanimidothioate
CID 123467621
methylsulfanyl N-prop-1-enylethanimidothioate
CID 123678043
[(Z)-prop-1-enyl] N-ethenylmethanimidothioate
CID 134322554
methyl N-[(E)-prop-1-enyl]methanimidothioate
CID 135161279
[(Z)-prop-1-enyl] N-[(E)-prop-1-enyl]methanimidothioate
CID 143337699
N-[(1E)-1-(methyldisulfanyl)buta-1,3-dienyl]methanimine
CID 144351844
methyl N-[(E)-but-1-enyl]methanimidothioate
CID 156484077
methyl N-[(1E)-buta-1,3-dienyl]methanimidothioate
CID 156484109
[(E)-prop-1-enyl] N-[(Z)-prop-1-enyl]methanimidothioate
CID 167073451

Frequently Asked Questions

What is the IUPAC name of ethane;sulfanyl N-[(E)-prop-1-enyl]methanimidothioate?
The IUPAC name of ethane;sulfanyl N-[(E)-prop-1-enyl]methanimidothioate (CID 143918430) is ethane;sulfanyl N-[(E)-prop-1-enyl]methanimidothioate.
What is the SMILES notation for ethane;sulfanyl N-[(E)-prop-1-enyl]methanimidothioate?
The canonical SMILES for ethane;sulfanyl N-[(E)-prop-1-enyl]methanimidothioate is C/C=C/N=C/SS.CC.
What is the InChIKey of ethane;sulfanyl N-[(E)-prop-1-enyl]methanimidothioate?
The InChIKey is FTXHIZKMVMMIEK-STWYSWDKSA-N. The full InChI is InChI=1S/C4H7NS2.C2H6/c1-2-3-5-4-7-6;1-2/h2-4,6H,1H3;1-2H3/b3-2+,5-4+;.
What are the key properties of ethane;sulfanyl N-[(E)-prop-1-enyl]methanimidothioate?
ethane;sulfanyl N-[(E)-prop-1-enyl]methanimidothioate has a molecular weight of 163.31 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;sulfanyl N-[(E)-prop-1-enyl]methanimidothioate is sourced from PubChem (CID 143918430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).