O-methyl carbamothioate

C4H10N2O2S2 — CID 87109572

IUPACO-methyl carbamothioate
SMILESCOC(N)=S.COC(N)=S
InChIInChI=1S/2C2H5NOS/c2*1-4-2(3)5/h2*1H3,(H2,3,5)
InChIKeyKXKRDTLZNHEGCB-UHFFFAOYSA-N
MW182.27 g/mol
LogP-0.25
Rot. Bonds

About O-methyl carbamothioate

O-methyl carbamothioate (PubChem CID 87109572) has the molecular formula C4H10N2O2S2 and a molecular weight of 182.27 g/mol. Its IUPAC name is O-methyl carbamothioate.

Molecular Properties

Compound NameO-methyl carbamothioate
PubChem CID87109572
Molecular FormulaC4H10N2O2S2
Molecular Weight182.27 g/mol
Exact Mass182.02
IUPAC NameO-methyl carbamothioate
SMILESCOC(N)=S.COC(N)=S
InChIInChI=1S/2C2H5NOS/c2*1-4-2(3)5/h2*1H3,(H2,3,5)
InChIKeyKXKRDTLZNHEGCB-UHFFFAOYSA-N
XLogP-0.25
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl carbamothioate?
The IUPAC name of O-methyl carbamothioate (CID 87109572) is O-methyl carbamothioate.
What is the SMILES notation for O-methyl carbamothioate?
The canonical SMILES for O-methyl carbamothioate is COC(N)=S.COC(N)=S.
What is the InChIKey of O-methyl carbamothioate?
The InChIKey is KXKRDTLZNHEGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H5NOS/c2*1-4-2(3)5/h2*1H3,(H2,3,5).
What are the key properties of O-methyl carbamothioate?
O-methyl carbamothioate has a molecular weight of 182.27 g/mol, XLogP of -0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl carbamothioate is sourced from PubChem (CID 87109572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).