S-[2-[4-[(2-benzoylsulfanylacetyl)amino]butylamino]-2-oxoethyl] benzenecarbothioate

C22H24N2O4S2 — CID 15136193

IUPACS-[2-[4-[(2-benzoylsulfanylacetyl)amino]butylamino]-2-oxoethyl] benzenecarbothioate
SMILESO=C(CSC(=O)c1ccccc1)NCCCCNC(=O)CSC(=O)c1ccccc1
InChIInChI=1S/C22H24N2O4S2/c25-19(15-29-21(27)17-9-3-1-4-10-17)23-13-7-8-14-24-20(26)16-30-22(28)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,23,25)(H,24,26)
InChIKeyBRHDKLIIRVUIOM-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.15
Rot. Bonds11

About S-[2-[4-[(2-benzoylsulfanylacetyl)amino]butylamino]-2-oxoethyl] benzenecarbothioate

S-[2-[4-[(2-benzoylsulfanylacetyl)amino]butylamino]-2-oxoethyl] benzenecarbothioate (PubChem CID 15136193) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is S-[2-[4-[(2-benzoylsulfanylacetyl)amino]butylamino]-2-oxoethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-[4-[(2-benzoylsulfanylacetyl)amino]butylamino]-2-oxoethyl] benzenecarbothioate
PubChem CID15136193
Molecular FormulaC22H24N2O4S2
Molecular Weight444.58 g/mol
Exact Mass444.12
IUPAC NameS-[2-[4-[(2-benzoylsulfanylacetyl)amino]butylamino]-2-oxoethyl] benzenecarbothioate
SMILESO=C(CSC(=O)c1ccccc1)NCCCCNC(=O)CSC(=O)c1ccccc1
InChIInChI=1S/C22H24N2O4S2/c25-19(15-29-21(27)17-9-3-1-4-10-17)23-13-7-8-14-24-20(26)16-30-22(28)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,23,25)(H,24,26)
InChIKeyBRHDKLIIRVUIOM-UHFFFAOYSA-N
XLogP3.15
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[4-[(2-benzoylsulfanylacetyl)amino]butylamino]-2-oxoethyl] benzenecarbothioate?
The IUPAC name of S-[2-[4-[(2-benzoylsulfanylacetyl)amino]butylamino]-2-oxoethyl] benzenecarbothioate (CID 15136193) is S-[2-[4-[(2-benzoylsulfanylacetyl)amino]butylamino]-2-oxoethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-[4-[(2-benzoylsulfanylacetyl)amino]butylamino]-2-oxoethyl] benzenecarbothioate?
The canonical SMILES for S-[2-[4-[(2-benzoylsulfanylacetyl)amino]butylamino]-2-oxoethyl] benzenecarbothioate is O=C(CSC(=O)c1ccccc1)NCCCCNC(=O)CSC(=O)c1ccccc1.
What is the InChIKey of S-[2-[4-[(2-benzoylsulfanylacetyl)amino]butylamino]-2-oxoethyl] benzenecarbothioate?
The InChIKey is BRHDKLIIRVUIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c25-19(15-29-21(27)17-9-3-1-4-10-17)23-13-7-8-14-24-20(26)16-30-22(28)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,23,25)(H,24,26).
What are the key properties of S-[2-[4-[(2-benzoylsulfanylacetyl)amino]butylamino]-2-oxoethyl] benzenecarbothioate?
S-[2-[4-[(2-benzoylsulfanylacetyl)amino]butylamino]-2-oxoethyl] benzenecarbothioate has a molecular weight of 444.58 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[(2-benzoylsulfanylacetyl)amino]butylamino]-2-oxoethyl] benzenecarbothioate is sourced from PubChem (CID 15136193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).