S-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate

C21H20Cl3N5O2S2 — CID 18726380

IUPACS-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate
SMILESCCC(NC(=O)SCCc1ccccc1)C(=O)Cn1nnnc1Sc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C21H20Cl3N5O2S2/c1-2-16(25-21(31)32-11-10-13-6-4-3-5-7-13)17(30)12-29-20(26-27-28-29)33-19-15(23)9-8-14(22)18(19)24/h3-9,16H,2,10-12H2,1H3,(H,25,31)
InChIKeyQQKZKLVGDXASFX-UHFFFAOYSA-N
MW544.92 g/mol
LogP5.82
Rot. Bonds10

About S-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate

S-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate (PubChem CID 18726380) has the molecular formula C21H20Cl3N5O2S2 and a molecular weight of 544.92 g/mol. Its IUPAC name is S-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate.

Molecular Properties

Compound NameS-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate
PubChem CID18726380
Molecular FormulaC21H20Cl3N5O2S2
Molecular Weight544.92 g/mol
Exact Mass543.01
IUPAC NameS-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate
SMILESCCC(NC(=O)SCCc1ccccc1)C(=O)Cn1nnnc1Sc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C21H20Cl3N5O2S2/c1-2-16(25-21(31)32-11-10-13-6-4-3-5-7-13)17(30)12-29-20(26-27-28-29)33-19-15(23)9-8-14(22)18(19)24/h3-9,16H,2,10-12H2,1H3,(H,25,31)
InChIKeyQQKZKLVGDXASFX-UHFFFAOYSA-N
XLogP5.82
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.92
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate?
The IUPAC name of S-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate (CID 18726380) is S-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate.
What is the SMILES notation for S-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate?
The canonical SMILES for S-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate is CCC(NC(=O)SCCc1ccccc1)C(=O)Cn1nnnc1Sc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of S-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate?
The InChIKey is QQKZKLVGDXASFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N5O2S2/c1-2-16(25-21(31)32-11-10-13-6-4-3-5-7-13)17(30)12-29-20(26-27-28-29)33-19-15(23)9-8-14(22)18(19)24/h3-9,16H,2,10-12H2,1H3,(H,25,31).
What are the key properties of S-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate?
S-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate has a molecular weight of 544.92 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate is sourced from PubChem (CID 18726380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).