O-sulfino N-prop-2-enylcarbamothioate

C4H7NO3S2 — CID 134111868

IUPACO-sulfino N-prop-2-enylcarbamothioate
SMILESC=CCNC(=S)OS(=O)O
InChIInChI=1S/C4H7NO3S2/c1-2-3-5-4(9)8-10(6)7/h2H,1,3H2,(H,5,9)(H,6,7)
InChIKeyKUBLTCJYUCNSJX-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.20
Rot. Bonds3

About O-sulfino N-prop-2-enylcarbamothioate

O-sulfino N-prop-2-enylcarbamothioate (PubChem CID 134111868) has the molecular formula C4H7NO3S2 and a molecular weight of 181.24 g/mol. Its IUPAC name is O-sulfino N-prop-2-enylcarbamothioate.

Molecular Properties

Compound NameO-sulfino N-prop-2-enylcarbamothioate
PubChem CID134111868
Molecular FormulaC4H7NO3S2
Molecular Weight181.24 g/mol
Exact Mass180.99
IUPAC NameO-sulfino N-prop-2-enylcarbamothioate
SMILESC=CCNC(=S)OS(=O)O
InChIInChI=1S/C4H7NO3S2/c1-2-3-5-4(9)8-10(6)7/h2H,1,3H2,(H,5,9)(H,6,7)
InChIKeyKUBLTCJYUCNSJX-UHFFFAOYSA-N
XLogP0.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-sulfino N-prop-2-enylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-sulfino N-prop-2-enylcarbamothioate?
The IUPAC name of O-sulfino N-prop-2-enylcarbamothioate (CID 134111868) is O-sulfino N-prop-2-enylcarbamothioate.
What is the SMILES notation for O-sulfino N-prop-2-enylcarbamothioate?
The canonical SMILES for O-sulfino N-prop-2-enylcarbamothioate is C=CCNC(=S)OS(=O)O.
What is the InChIKey of O-sulfino N-prop-2-enylcarbamothioate?
The InChIKey is KUBLTCJYUCNSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3S2/c1-2-3-5-4(9)8-10(6)7/h2H,1,3H2,(H,5,9)(H,6,7).
What are the key properties of O-sulfino N-prop-2-enylcarbamothioate?
O-sulfino N-prop-2-enylcarbamothioate has a molecular weight of 181.24 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-sulfino N-prop-2-enylcarbamothioate is sourced from PubChem (CID 134111868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).