O-(2-sulfanylprop-2-enyl) carbamothioate

C4H7NOS2 — CID 88672476

IUPACO-(2-sulfanylprop-2-enyl) carbamothioate
SMILESC=C(S)COC(N)=S
InChIInChI=1S/C4H7NOS2/c1-3(7)2-6-4(5)8/h7H,1-2H2,(H2,5,8)
InChIKeyXBSNYSQGSATGMC-UHFFFAOYSA-N
MW149.24 g/mol
LogP0.69
Rot. Bonds2

About O-(2-sulfanylprop-2-enyl) carbamothioate

O-(2-sulfanylprop-2-enyl) carbamothioate (PubChem CID 88672476) has the molecular formula C4H7NOS2 and a molecular weight of 149.24 g/mol. Its IUPAC name is O-(2-sulfanylprop-2-enyl) carbamothioate.

Molecular Properties

Compound NameO-(2-sulfanylprop-2-enyl) carbamothioate
PubChem CID88672476
Molecular FormulaC4H7NOS2
Molecular Weight149.24 g/mol
Exact Mass149.00
IUPAC NameO-(2-sulfanylprop-2-enyl) carbamothioate
SMILESC=C(S)COC(N)=S
InChIInChI=1S/C4H7NOS2/c1-3(7)2-6-4(5)8/h7H,1-2H2,(H2,5,8)
InChIKeyXBSNYSQGSATGMC-UHFFFAOYSA-N
XLogP0.69
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

O-(carbamothioyloxymethyl) carbamothioate
CID 88710252
bis(carbamodithioic acid);2-methylprop-1-ene
CID 88714741
carbamothioic S-acid;O-prop-2-enyl carbamothioate;titanium
CID 87288665
carbamodithioic acid;indigane
CID 174684923
arsane;carbamodithioic acid
CID 174247077
CID 157375712
CID 157375712
CID 172737064
CID 172737064
carbamodithioic acid;carbonotrithioic acid
CID 88693688
carbamodithioic acid;cobalt
CID 162211003
carbamodithioic acid;selane
CID 174428895
carbamodithioic acid;hydroiodide
CID 86734769
sodium;carbamodithioic acid;hydride
CID 173103786

Frequently Asked Questions

What is the IUPAC name of O-(2-sulfanylprop-2-enyl) carbamothioate?
The IUPAC name of O-(2-sulfanylprop-2-enyl) carbamothioate (CID 88672476) is O-(2-sulfanylprop-2-enyl) carbamothioate.
What is the SMILES notation for O-(2-sulfanylprop-2-enyl) carbamothioate?
The canonical SMILES for O-(2-sulfanylprop-2-enyl) carbamothioate is C=C(S)COC(N)=S.
What is the InChIKey of O-(2-sulfanylprop-2-enyl) carbamothioate?
The InChIKey is XBSNYSQGSATGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NOS2/c1-3(7)2-6-4(5)8/h7H,1-2H2,(H2,5,8).
What are the key properties of O-(2-sulfanylprop-2-enyl) carbamothioate?
O-(2-sulfanylprop-2-enyl) carbamothioate has a molecular weight of 149.24 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-sulfanylprop-2-enyl) carbamothioate is sourced from PubChem (CID 88672476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).