carbamothioic S-acid;1,1-diethoxyethylcarbamothioic S-acid

C8H18N2O4S2 — CID 87358322

IUPACcarbamothioic S-acid;1,1-diethoxyethylcarbamothioic S-acid
SMILESCCOC(C)(NC(=O)S)OCC.NC(=O)S
InChIInChI=1S/C7H15NO3S.CH3NOS/c1-4-10-7(3,11-5-2)8-6(9)12;2-1(3)4/h4-5H2,1-3H3,(H2,8,9,12);(H3,2,3,4)
InChIKeyWSGRSHCUIPMZCS-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.37
Rot. Bonds5

About carbamothioic S-acid;1,1-diethoxyethylcarbamothioic S-acid

carbamothioic S-acid;1,1-diethoxyethylcarbamothioic S-acid (PubChem CID 87358322) has the molecular formula C8H18N2O4S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is carbamothioic S-acid;1,1-diethoxyethylcarbamothioic S-acid.

Molecular Properties

Compound Namecarbamothioic S-acid;1,1-diethoxyethylcarbamothioic S-acid
PubChem CID87358322
Molecular FormulaC8H18N2O4S2
Molecular Weight270.38 g/mol
Exact Mass270.07
IUPAC Namecarbamothioic S-acid;1,1-diethoxyethylcarbamothioic S-acid
SMILESCCOC(C)(NC(=O)S)OCC.NC(=O)S
InChIInChI=1S/C7H15NO3S.CH3NOS/c1-4-10-7(3,11-5-2)8-6(9)12;2-1(3)4/h4-5H2,1-3H3,(H2,8,9,12);(H3,2,3,4)
InChIKeyWSGRSHCUIPMZCS-UHFFFAOYSA-N
XLogP1.37
TPSA90.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze carbamothioic S-acid;1,1-diethoxyethylcarbamothioic S-acid 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 carbamothioic S-acid;1,1-diethoxyethylcarbamothioic S-acid?
The IUPAC name of carbamothioic S-acid;1,1-diethoxyethylcarbamothioic S-acid (CID 87358322) is carbamothioic S-acid;1,1-diethoxyethylcarbamothioic S-acid.
What is the SMILES notation for carbamothioic S-acid;1,1-diethoxyethylcarbamothioic S-acid?
The canonical SMILES for carbamothioic S-acid;1,1-diethoxyethylcarbamothioic S-acid is CCOC(C)(NC(=O)S)OCC.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;1,1-diethoxyethylcarbamothioic S-acid?
The InChIKey is WSGRSHCUIPMZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S.CH3NOS/c1-4-10-7(3,11-5-2)8-6(9)12;2-1(3)4/h4-5H2,1-3H3,(H2,8,9,12);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;1,1-diethoxyethylcarbamothioic S-acid?
carbamothioic S-acid;1,1-diethoxyethylcarbamothioic S-acid has a molecular weight of 270.38 g/mol, XLogP of 1.37, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;1,1-diethoxyethylcarbamothioic S-acid is sourced from PubChem (CID 87358322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).