S-[2-(dipropylamino)ethyl] 2,2-diphenylethanethioate

C22H29NOS — CID 17032

IUPACS-[2-(dipropylamino)ethyl] 2,2-diphenylethanethioate
SMILESCCCN(CCC)CCSC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29NOS/c1-3-15-23(16-4-2)17-18-25-22(24)21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21H,3-4,15-18H2,1-2H3
InChIKeyWEXRVFDKZKSKQS-UHFFFAOYSA-N
MW355.55 g/mol
LogP5.20
Rot. Bonds10

About S-[2-(dipropylamino)ethyl] 2,2-diphenylethanethioate

S-[2-(dipropylamino)ethyl] 2,2-diphenylethanethioate (PubChem CID 17032) has the molecular formula C22H29NOS and a molecular weight of 355.55 g/mol. Its IUPAC name is S-[2-(dipropylamino)ethyl] 2,2-diphenylethanethioate.

Molecular Properties

Compound NameS-[2-(dipropylamino)ethyl] 2,2-diphenylethanethioate
PubChem CID17032
Molecular FormulaC22H29NOS
Molecular Weight355.55 g/mol
Exact Mass355.20
IUPAC NameS-[2-(dipropylamino)ethyl] 2,2-diphenylethanethioate
SMILESCCCN(CCC)CCSC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29NOS/c1-3-15-23(16-4-2)17-18-25-22(24)21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21H,3-4,15-18H2,1-2H3
InChIKeyWEXRVFDKZKSKQS-UHFFFAOYSA-N
XLogP5.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.55
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thiphenamil
CID 11061
Benzeneethanethioic acid, alpha-phenyl-, S-(2-(diethylamino)ethyl) ester, hydrochloride (1:1)
CID 11060
N,N-diethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2889554
Xenthiorate
CID 6445348
(3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate
CID 11681955
S-(thiiran-2-ylmethyl) 2,2-diphenylethanethioate
CID 474276
Benzeneethanethioic acid, alpha-phenyl-, S-(2-(dipropylamino)ethyl) ester, hydrochloride (1:1)
CID 17031
Cyclopropanecarbothioic acid, 1-phenyl-, S-(2-(diethylamino)ethyl) ester, hydrochloride
CID 49707
Cyclohexanecarbothioic acid, 1-phenyl-, S-(2-(diethylamino)ethyl) ester, hydrochloride
CID 3051008
4-[3-(2-Fluorophenyl)-3-phenylpropanoyl]thiomorpholine
CID 45228273
2-(Benzhydrylthio)-N,N-dimethylacetamide
CID 53324068
2-[4-(2-Methylpropyl)phenyl]-1-thiomorpholin-4-ylpropan-1-one
CID 127036945

Frequently Asked Questions

What is the IUPAC name of S-[2-(dipropylamino)ethyl] 2,2-diphenylethanethioate?
The IUPAC name of S-[2-(dipropylamino)ethyl] 2,2-diphenylethanethioate (CID 17032) is S-[2-(dipropylamino)ethyl] 2,2-diphenylethanethioate.
What is the SMILES notation for S-[2-(dipropylamino)ethyl] 2,2-diphenylethanethioate?
The canonical SMILES for S-[2-(dipropylamino)ethyl] 2,2-diphenylethanethioate is CCCN(CCC)CCSC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of S-[2-(dipropylamino)ethyl] 2,2-diphenylethanethioate?
The InChIKey is WEXRVFDKZKSKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NOS/c1-3-15-23(16-4-2)17-18-25-22(24)21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21H,3-4,15-18H2,1-2H3.
What are the key properties of S-[2-(dipropylamino)ethyl] 2,2-diphenylethanethioate?
S-[2-(dipropylamino)ethyl] 2,2-diphenylethanethioate has a molecular weight of 355.55 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(dipropylamino)ethyl] 2,2-diphenylethanethioate is sourced from PubChem (CID 17032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).