S-[2-[di(propan-2-yl)amino]ethyl] 3-[2-[di(propan-2-yl)amino]ethylsulfanyl]propanethioate

C19H40N2OS2 — CID 12816906

IUPACS-[2-[di(propan-2-yl)amino]ethyl] 3-[2-[di(propan-2-yl)amino]ethylsulfanyl]propanethioate
SMILESCC(C)N(CCSCCC(=O)SCCN(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C19H40N2OS2/c1-15(2)20(16(3)4)10-13-23-12-9-19(22)24-14-11-21(17(5)6)18(7)8/h15-18H,9-14H2,1-8H3
InChIKeyANRVHZIJXXVJEP-UHFFFAOYSA-N
MW376.68 g/mol
LogP4.61
Rot. Bonds13

About S-[2-[di(propan-2-yl)amino]ethyl] 3-[2-[di(propan-2-yl)amino]ethylsulfanyl]propanethioate

S-[2-[di(propan-2-yl)amino]ethyl] 3-[2-[di(propan-2-yl)amino]ethylsulfanyl]propanethioate (PubChem CID 12816906) has the molecular formula C19H40N2OS2 and a molecular weight of 376.68 g/mol. Its IUPAC name is S-[2-[di(propan-2-yl)amino]ethyl] 3-[2-[di(propan-2-yl)amino]ethylsulfanyl]propanethioate.

Molecular Properties

Compound NameS-[2-[di(propan-2-yl)amino]ethyl] 3-[2-[di(propan-2-yl)amino]ethylsulfanyl]propanethioate
PubChem CID12816906
Molecular FormulaC19H40N2OS2
Molecular Weight376.68 g/mol
Exact Mass376.26
IUPAC NameS-[2-[di(propan-2-yl)amino]ethyl] 3-[2-[di(propan-2-yl)amino]ethylsulfanyl]propanethioate
SMILESCC(C)N(CCSCCC(=O)SCCN(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C19H40N2OS2/c1-15(2)20(16(3)4)10-13-23-12-9-19(22)24-14-11-21(17(5)6)18(7)8/h15-18H,9-14H2,1-8H3
InChIKeyANRVHZIJXXVJEP-UHFFFAOYSA-N
XLogP4.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.68
LogP ≤ 54.61
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'}

Analyze S-[2-[di(propan-2-yl)amino]ethyl] 3-[2-[di(propan-2-yl)amino]ethylsulfanyl]propanethioate 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 S-[2-[di(propan-2-yl)amino]ethyl] 3-[2-[di(propan-2-yl)amino]ethylsulfanyl]propanethioate?
The IUPAC name of S-[2-[di(propan-2-yl)amino]ethyl] 3-[2-[di(propan-2-yl)amino]ethylsulfanyl]propanethioate (CID 12816906) is S-[2-[di(propan-2-yl)amino]ethyl] 3-[2-[di(propan-2-yl)amino]ethylsulfanyl]propanethioate.
What is the SMILES notation for S-[2-[di(propan-2-yl)amino]ethyl] 3-[2-[di(propan-2-yl)amino]ethylsulfanyl]propanethioate?
The canonical SMILES for S-[2-[di(propan-2-yl)amino]ethyl] 3-[2-[di(propan-2-yl)amino]ethylsulfanyl]propanethioate is CC(C)N(CCSCCC(=O)SCCN(C(C)C)C(C)C)C(C)C.
What is the InChIKey of S-[2-[di(propan-2-yl)amino]ethyl] 3-[2-[di(propan-2-yl)amino]ethylsulfanyl]propanethioate?
The InChIKey is ANRVHZIJXXVJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N2OS2/c1-15(2)20(16(3)4)10-13-23-12-9-19(22)24-14-11-21(17(5)6)18(7)8/h15-18H,9-14H2,1-8H3.
What are the key properties of S-[2-[di(propan-2-yl)amino]ethyl] 3-[2-[di(propan-2-yl)amino]ethylsulfanyl]propanethioate?
S-[2-[di(propan-2-yl)amino]ethyl] 3-[2-[di(propan-2-yl)amino]ethylsulfanyl]propanethioate has a molecular weight of 376.68 g/mol, XLogP of 4.61, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[di(propan-2-yl)amino]ethyl] 3-[2-[di(propan-2-yl)amino]ethylsulfanyl]propanethioate is sourced from PubChem (CID 12816906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).