S-ethyl N-[2-(4-butan-2-ylsulfanylphenyl)sulfanylethyl]carbamothioate

C15H23NOS3 — CID 14552623

IUPACS-ethyl N-[2-(4-butan-2-ylsulfanylphenyl)sulfanylethyl]carbamothioate
SMILESCCSC(=O)NCCSc1ccc(SC(C)CC)cc1
InChIInChI=1S/C15H23NOS3/c1-4-12(3)20-14-8-6-13(7-9-14)19-11-10-16-15(17)18-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,16,17)
InChIKeyVTRNRIURBBJQOP-UHFFFAOYSA-N
MW329.56 g/mol
LogP5.13
Rot. Bonds8

About S-ethyl N-[2-(4-butan-2-ylsulfanylphenyl)sulfanylethyl]carbamothioate

S-ethyl N-[2-(4-butan-2-ylsulfanylphenyl)sulfanylethyl]carbamothioate (PubChem CID 14552623) has the molecular formula C15H23NOS3 and a molecular weight of 329.56 g/mol. Its IUPAC name is S-ethyl N-[2-(4-butan-2-ylsulfanylphenyl)sulfanylethyl]carbamothioate.

Molecular Properties

Compound NameS-ethyl N-[2-(4-butan-2-ylsulfanylphenyl)sulfanylethyl]carbamothioate
PubChem CID14552623
Molecular FormulaC15H23NOS3
Molecular Weight329.56 g/mol
Exact Mass329.09
IUPAC NameS-ethyl N-[2-(4-butan-2-ylsulfanylphenyl)sulfanylethyl]carbamothioate
SMILESCCSC(=O)NCCSc1ccc(SC(C)CC)cc1
InChIInChI=1S/C15H23NOS3/c1-4-12(3)20-14-8-6-13(7-9-14)19-11-10-16-15(17)18-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,16,17)
InChIKeyVTRNRIURBBJQOP-UHFFFAOYSA-N
XLogP5.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butan-2-ylsulfanylphenyl)sulfanylethanol
CID 15662558
(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 2279323
2-amino-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]pentanamide
CID 119691514
(2R)-2-(4-methylphenyl)sulfanyl-N-(2-phenylsulfanylethyl)propanamide
CID 9483097
2-amino-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 119272218
N-[2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111373386
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 30400150
1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea
CID 110892414
1-butan-2-ylsulfanyl-4-isocyanatobenzene
CID 20591456
5-butan-2-ylsulfanylpyridine-2-carboxylic acid
CID 115491202
(2S)-2-amino-N-(2-phenylsulfanylethyl)propanamide;hydrochloride
CID 119272241
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299

Frequently Asked Questions

What is the IUPAC name of S-ethyl N-[2-(4-butan-2-ylsulfanylphenyl)sulfanylethyl]carbamothioate?
The IUPAC name of S-ethyl N-[2-(4-butan-2-ylsulfanylphenyl)sulfanylethyl]carbamothioate (CID 14552623) is S-ethyl N-[2-(4-butan-2-ylsulfanylphenyl)sulfanylethyl]carbamothioate.
What is the SMILES notation for S-ethyl N-[2-(4-butan-2-ylsulfanylphenyl)sulfanylethyl]carbamothioate?
The canonical SMILES for S-ethyl N-[2-(4-butan-2-ylsulfanylphenyl)sulfanylethyl]carbamothioate is CCSC(=O)NCCSc1ccc(SC(C)CC)cc1.
What is the InChIKey of S-ethyl N-[2-(4-butan-2-ylsulfanylphenyl)sulfanylethyl]carbamothioate?
The InChIKey is VTRNRIURBBJQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS3/c1-4-12(3)20-14-8-6-13(7-9-14)19-11-10-16-15(17)18-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,16,17).
What are the key properties of S-ethyl N-[2-(4-butan-2-ylsulfanylphenyl)sulfanylethyl]carbamothioate?
S-ethyl N-[2-(4-butan-2-ylsulfanylphenyl)sulfanylethyl]carbamothioate has a molecular weight of 329.56 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-[2-(4-butan-2-ylsulfanylphenyl)sulfanylethyl]carbamothioate is sourced from PubChem (CID 14552623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).