O-(N'-ethylcarbamimidoyl) carbamothioate

C4H9N3OS — CID 21150656

IUPACO-(N'-ethylcarbamimidoyl) carbamothioate
SMILESCC/N=C(\N)OC(N)=S
InChIInChI=1S/C4H9N3OS/c1-2-7-3(5)8-4(6)9/h2H2,1H3,(H2,5,7)(H2,6,9)
InChIKeyVPHIGDDKXIINMI-UHFFFAOYSA-N
MW147.20 g/mol
LogP-0.42
Rot. Bonds1

About O-(N'-ethylcarbamimidoyl) carbamothioate

O-(N'-ethylcarbamimidoyl) carbamothioate (PubChem CID 21150656) has the molecular formula C4H9N3OS and a molecular weight of 147.20 g/mol. Its IUPAC name is O-(N'-ethylcarbamimidoyl) carbamothioate.

Molecular Properties

Compound NameO-(N'-ethylcarbamimidoyl) carbamothioate
PubChem CID21150656
Molecular FormulaC4H9N3OS
Molecular Weight147.20 g/mol
Exact Mass147.05
IUPAC NameO-(N'-ethylcarbamimidoyl) carbamothioate
SMILESCC/N=C(\N)OC(N)=S
InChIInChI=1S/C4H9N3OS/c1-2-7-3(5)8-4(6)9/h2H2,1H3,(H2,5,7)(H2,6,9)
InChIKeyVPHIGDDKXIINMI-UHFFFAOYSA-N
XLogP-0.42
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-(N'-ethylcarbamimidoyl) carbamothioate 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-(N'-ethylcarbamimidoyl) carbamothioate?
The IUPAC name of O-(N'-ethylcarbamimidoyl) carbamothioate (CID 21150656) is O-(N'-ethylcarbamimidoyl) carbamothioate.
What is the SMILES notation for O-(N'-ethylcarbamimidoyl) carbamothioate?
The canonical SMILES for O-(N'-ethylcarbamimidoyl) carbamothioate is CC/N=C(\N)OC(N)=S.
What is the InChIKey of O-(N'-ethylcarbamimidoyl) carbamothioate?
The InChIKey is VPHIGDDKXIINMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3OS/c1-2-7-3(5)8-4(6)9/h2H2,1H3,(H2,5,7)(H2,6,9).
What are the key properties of O-(N'-ethylcarbamimidoyl) carbamothioate?
O-(N'-ethylcarbamimidoyl) carbamothioate has a molecular weight of 147.20 g/mol, XLogP of -0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(N'-ethylcarbamimidoyl) carbamothioate is sourced from PubChem (CID 21150656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).