S-ethyl N-[(2S,4E)-2-aminocyclooct-4-en-1-yl]carbamothioate

C11H20N2OS — CID 90184216

IUPACS-ethyl N-[(2S,4E)-2-aminocyclooct-4-en-1-yl]carbamothioate
SMILESCCSC(=O)NC1CCC/C=C\C[C@@H]1N
InChIInChI=1S/C11H20N2OS/c1-2-15-11(14)13-10-8-6-4-3-5-7-9(10)12/h3,5,9-10H,2,4,6-8,12H2,1H3,(H,13,14)/b5-3-/t9-,10?/m0/s1
InChIKeyICMSYGXSTLSVQA-CUGTYAQZSA-N
MW228.36 g/mol
LogP2.28
Rot. Bonds2

About S-ethyl N-[(2S,4E)-2-aminocyclooct-4-en-1-yl]carbamothioate

S-ethyl N-[(2S,4E)-2-aminocyclooct-4-en-1-yl]carbamothioate (PubChem CID 90184216) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is S-ethyl N-[(2S,4E)-2-aminocyclooct-4-en-1-yl]carbamothioate.

Molecular Properties

Compound NameS-ethyl N-[(2S,4E)-2-aminocyclooct-4-en-1-yl]carbamothioate
PubChem CID90184216
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC NameS-ethyl N-[(2S,4E)-2-aminocyclooct-4-en-1-yl]carbamothioate
SMILESCCSC(=O)NC1CCC/C=C\C[C@@H]1N
InChIInChI=1S/C11H20N2OS/c1-2-15-11(14)13-10-8-6-4-3-5-7-9(10)12/h3,5,9-10H,2,4,6-8,12H2,1H3,(H,13,14)/b5-3-/t9-,10?/m0/s1
InChIKeyICMSYGXSTLSVQA-CUGTYAQZSA-N
XLogP2.28
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl N-[(1R,2R)-2-chlorocyclohexyl]carbamothioate
CID 51415768
S-ethyl N-[(2S)-2-chlorocyclohexyl]carbamothioate
CID 18529331
methyl N-[(1S,3E,8R)-8-aminocyclooct-3-en-1-yl]carbamate
CID 90183086
ethyl N-(2-aminocyclopentyl)carbamate
CID 63251751
S-tert-butyl N-[(1R,2R,3E)-2-aminocyclooct-3-en-1-yl]carbamothioate
CID 118459011
N-(2-aminocyclohexyl)propanamide
CID 61036997
N-(2-aminocyclopentyl)-2-cyclopent-2-en-1-ylacetamide
CID 63251169
N-[(1R,2R)-2-aminocyclohexyl]-2-methylsulfanylacetamide
CID 93452012
N-[(1R,2R)-2-aminocyclohexyl]-2-methylbutanamide
CID 103805727
(2-aminocyclooct-3-en-1-yl)carbamic acid
CID 147865429
N-(2-aminocyclopentyl)-3-ethylthiophene-2-carboxamide
CID 63251494
[(1R,2S)-2-(hydroxymethyl)cyclopentyl]urea
CID 131092066

Frequently Asked Questions

What is the IUPAC name of S-ethyl N-[(2S,4E)-2-aminocyclooct-4-en-1-yl]carbamothioate?
The IUPAC name of S-ethyl N-[(2S,4E)-2-aminocyclooct-4-en-1-yl]carbamothioate (CID 90184216) is S-ethyl N-[(2S,4E)-2-aminocyclooct-4-en-1-yl]carbamothioate.
What is the SMILES notation for S-ethyl N-[(2S,4E)-2-aminocyclooct-4-en-1-yl]carbamothioate?
The canonical SMILES for S-ethyl N-[(2S,4E)-2-aminocyclooct-4-en-1-yl]carbamothioate is CCSC(=O)NC1CCC/C=C\C[C@@H]1N.
What is the InChIKey of S-ethyl N-[(2S,4E)-2-aminocyclooct-4-en-1-yl]carbamothioate?
The InChIKey is ICMSYGXSTLSVQA-CUGTYAQZSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-2-15-11(14)13-10-8-6-4-3-5-7-9(10)12/h3,5,9-10H,2,4,6-8,12H2,1H3,(H,13,14)/b5-3-/t9-,10?/m0/s1.
What are the key properties of S-ethyl N-[(2S,4E)-2-aminocyclooct-4-en-1-yl]carbamothioate?
S-ethyl N-[(2S,4E)-2-aminocyclooct-4-en-1-yl]carbamothioate has a molecular weight of 228.36 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-[(2S,4E)-2-aminocyclooct-4-en-1-yl]carbamothioate is sourced from PubChem (CID 90184216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).