bis(O-methyl carbamothioate);prop-1-ene

C7H16N2O2S2 — CID 175031330

IUPACbis(O-methyl carbamothioate);prop-1-ene
SMILESC=CC.COC(N)=S.COC(N)=S
InChIInChI=1S/C3H6.2C2H5NOS/c1-3-2;2*1-4-2(3)5/h3H,1H2,2H3;2*1H3,(H2,3,5)
InChIKeyMOLICLGGIPSKHL-UHFFFAOYSA-N
MW224.35 g/mol
LogP0.95
Rot. Bonds

About bis(O-methyl carbamothioate);prop-1-ene

bis(O-methyl carbamothioate);prop-1-ene (PubChem CID 175031330) has the molecular formula C7H16N2O2S2 and a molecular weight of 224.35 g/mol. Its IUPAC name is bis(O-methyl carbamothioate);prop-1-ene.

Molecular Properties

Compound Namebis(O-methyl carbamothioate);prop-1-ene
PubChem CID175031330
Molecular FormulaC7H16N2O2S2
Molecular Weight224.35 g/mol
Exact Mass224.07
IUPAC Namebis(O-methyl carbamothioate);prop-1-ene
SMILESC=CC.COC(N)=S.COC(N)=S
InChIInChI=1S/C3H6.2C2H5NOS/c1-3-2;2*1-4-2(3)5/h3H,1H2,2H3;2*1H3,(H2,3,5)
InChIKeyMOLICLGGIPSKHL-UHFFFAOYSA-N
XLogP0.95
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(O-methyl carbamothioate);prop-1-ene?
The IUPAC name of bis(O-methyl carbamothioate);prop-1-ene (CID 175031330) is bis(O-methyl carbamothioate);prop-1-ene.
What is the SMILES notation for bis(O-methyl carbamothioate);prop-1-ene?
The canonical SMILES for bis(O-methyl carbamothioate);prop-1-ene is C=CC.COC(N)=S.COC(N)=S.
What is the InChIKey of bis(O-methyl carbamothioate);prop-1-ene?
The InChIKey is MOLICLGGIPSKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6.2C2H5NOS/c1-3-2;2*1-4-2(3)5/h3H,1H2,2H3;2*1H3,(H2,3,5).
What are the key properties of bis(O-methyl carbamothioate);prop-1-ene?
bis(O-methyl carbamothioate);prop-1-ene has a molecular weight of 224.35 g/mol, XLogP of 0.95, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(O-methyl carbamothioate);prop-1-ene is sourced from PubChem (CID 175031330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).