O-prop-2-enyl N-cyanocarbamothioate

C5H6N2OS — CID 88742551

IUPACO-prop-2-enyl N-cyanocarbamothioate
SMILESC=CCOC(=S)NC#N
InChIInChI=1S/C5H6N2OS/c1-2-3-8-5(9)7-4-6/h2H,1,3H2,(H,7,9)
InChIKeyROWNXHBZJZTNSV-UHFFFAOYSA-N
MW142.18 g/mol
LogP0.54
Rot. Bonds2

About O-prop-2-enyl N-cyanocarbamothioate

O-prop-2-enyl N-cyanocarbamothioate (PubChem CID 88742551) has the molecular formula C5H6N2OS and a molecular weight of 142.18 g/mol. Its IUPAC name is O-prop-2-enyl N-cyanocarbamothioate.

Molecular Properties

Compound NameO-prop-2-enyl N-cyanocarbamothioate
PubChem CID88742551
Molecular FormulaC5H6N2OS
Molecular Weight142.18 g/mol
Exact Mass142.02
IUPAC NameO-prop-2-enyl N-cyanocarbamothioate
SMILESC=CCOC(=S)NC#N
InChIInChI=1S/C5H6N2OS/c1-2-3-8-5(9)7-4-6/h2H,1,3H2,(H,7,9)
InChIKeyROWNXHBZJZTNSV-UHFFFAOYSA-N
XLogP0.54
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-cyanobutanoate
CID 88802392
prop-2-enyl 3-cyanoprop-2-enoate
CID 54340551
O-prop-2-enyl 2-methylprop-2-enethioate
CID 59050365
prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate
CID 87972102
1-aminoethenylcyanamide
CID 131531225
CID 102351890
CID 102351890
carbamothioic S-acid;O-prop-2-enyl carbamothioate;titanium
CID 87288665
prop-2-enyl 3-cyano-2-methylpropanoate
CID 173307983
prop-2-enyl 3-cyanobutanoate
CID 173307961
O-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43827882
magnesium;bis(prop-2-enyl) propanedioate;hydride
CID 173327866
2-cyanoethyl prop-2-enyl hydrogen phosphate
CID 23116812

Frequently Asked Questions

What is the IUPAC name of O-prop-2-enyl N-cyanocarbamothioate?
The IUPAC name of O-prop-2-enyl N-cyanocarbamothioate (CID 88742551) is O-prop-2-enyl N-cyanocarbamothioate.
What is the SMILES notation for O-prop-2-enyl N-cyanocarbamothioate?
The canonical SMILES for O-prop-2-enyl N-cyanocarbamothioate is C=CCOC(=S)NC#N.
What is the InChIKey of O-prop-2-enyl N-cyanocarbamothioate?
The InChIKey is ROWNXHBZJZTNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS/c1-2-3-8-5(9)7-4-6/h2H,1,3H2,(H,7,9).
What are the key properties of O-prop-2-enyl N-cyanocarbamothioate?
O-prop-2-enyl N-cyanocarbamothioate has a molecular weight of 142.18 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-prop-2-enyl N-cyanocarbamothioate is sourced from PubChem (CID 88742551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).