S-[3-(2-oxo-1,3-benzothiazol-3-yl)propyl] N,N-diethylcarbamothioate

C15H20N2O2S2 — CID 23335991

IUPACS-[3-(2-oxo-1,3-benzothiazol-3-yl)propyl] N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)SCCCn1c(=O)sc2ccccc21
InChIInChI=1S/C15H20N2O2S2/c1-3-16(4-2)14(18)20-11-7-10-17-12-8-5-6-9-13(12)21-15(17)19/h5-6,8-9H,3-4,7,10-11H2,1-2H3
InChIKeyPYGJPRNYEIWSJT-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.65
Rot. Bonds6

About S-[3-(2-oxo-1,3-benzothiazol-3-yl)propyl] N,N-diethylcarbamothioate

S-[3-(2-oxo-1,3-benzothiazol-3-yl)propyl] N,N-diethylcarbamothioate (PubChem CID 23335991) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is S-[3-(2-oxo-1,3-benzothiazol-3-yl)propyl] N,N-diethylcarbamothioate.

Molecular Properties

Compound NameS-[3-(2-oxo-1,3-benzothiazol-3-yl)propyl] N,N-diethylcarbamothioate
PubChem CID23335991
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC NameS-[3-(2-oxo-1,3-benzothiazol-3-yl)propyl] N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)SCCCn1c(=O)sc2ccccc21
InChIInChI=1S/C15H20N2O2S2/c1-3-16(4-2)14(18)20-11-7-10-17-12-8-5-6-9-13(12)21-15(17)19/h5-6,8-9H,3-4,7,10-11H2,1-2H3
InChIKeyPYGJPRNYEIWSJT-UHFFFAOYSA-N
XLogP3.65
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-(2-oxo-1,3-benzothiazol-3-yl)propyl] N,N-diethylcarbamothioate?
The IUPAC name of S-[3-(2-oxo-1,3-benzothiazol-3-yl)propyl] N,N-diethylcarbamothioate (CID 23335991) is S-[3-(2-oxo-1,3-benzothiazol-3-yl)propyl] N,N-diethylcarbamothioate.
What is the SMILES notation for S-[3-(2-oxo-1,3-benzothiazol-3-yl)propyl] N,N-diethylcarbamothioate?
The canonical SMILES for S-[3-(2-oxo-1,3-benzothiazol-3-yl)propyl] N,N-diethylcarbamothioate is CCN(CC)C(=O)SCCCn1c(=O)sc2ccccc21.
What is the InChIKey of S-[3-(2-oxo-1,3-benzothiazol-3-yl)propyl] N,N-diethylcarbamothioate?
The InChIKey is PYGJPRNYEIWSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-3-16(4-2)14(18)20-11-7-10-17-12-8-5-6-9-13(12)21-15(17)19/h5-6,8-9H,3-4,7,10-11H2,1-2H3.
What are the key properties of S-[3-(2-oxo-1,3-benzothiazol-3-yl)propyl] N,N-diethylcarbamothioate?
S-[3-(2-oxo-1,3-benzothiazol-3-yl)propyl] N,N-diethylcarbamothioate has a molecular weight of 324.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-oxo-1,3-benzothiazol-3-yl)propyl] N,N-diethylcarbamothioate is sourced from PubChem (CID 23335991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).