S-[2-(diethylamino)ethyl] N,N-diphenylcarbamothioate

C19H24N2OS — CID 6008

IUPACS-[2-(diethylamino)ethyl] N,N-diphenylcarbamothioate
SMILESCCN(CC)CCSC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H24N2OS/c1-3-20(4-2)15-16-23-19(22)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3
InChIKeyBZGIPVGCJGXQTA-UHFFFAOYSA-N
MW328.48 g/mol
LogP5.02
Rot. Bonds7

About S-[2-(diethylamino)ethyl] N,N-diphenylcarbamothioate

S-[2-(diethylamino)ethyl] N,N-diphenylcarbamothioate (PubChem CID 6008) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is S-[2-(diethylamino)ethyl] N,N-diphenylcarbamothioate.

Molecular Properties

Compound NameS-[2-(diethylamino)ethyl] N,N-diphenylcarbamothioate
PubChem CID6008
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC NameS-[2-(diethylamino)ethyl] N,N-diphenylcarbamothioate
SMILESCCN(CC)CCSC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H24N2OS/c1-3-20(4-2)15-16-23-19(22)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3
InChIKeyBZGIPVGCJGXQTA-UHFFFAOYSA-N
XLogP5.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(diethylamino)ethyl] N,N-diphenylcarbamothioate?
The IUPAC name of S-[2-(diethylamino)ethyl] N,N-diphenylcarbamothioate (CID 6008) is S-[2-(diethylamino)ethyl] N,N-diphenylcarbamothioate.
What is the SMILES notation for S-[2-(diethylamino)ethyl] N,N-diphenylcarbamothioate?
The canonical SMILES for S-[2-(diethylamino)ethyl] N,N-diphenylcarbamothioate is CCN(CC)CCSC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of S-[2-(diethylamino)ethyl] N,N-diphenylcarbamothioate?
The InChIKey is BZGIPVGCJGXQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-3-20(4-2)15-16-23-19(22)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3.
What are the key properties of S-[2-(diethylamino)ethyl] N,N-diphenylcarbamothioate?
S-[2-(diethylamino)ethyl] N,N-diphenylcarbamothioate has a molecular weight of 328.48 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(diethylamino)ethyl] N,N-diphenylcarbamothioate is sourced from PubChem (CID 6008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).