S-tert-butyl N-[(1R,2R,3E)-2-aminocyclooct-3-en-1-yl]carbamothioate

C13H24N2OS — CID 118459011

IUPACS-tert-butyl N-[(1R,2R,3E)-2-aminocyclooct-3-en-1-yl]carbamothioate
SMILESCC(C)(C)SC(=O)N[C@@H]1CCCC/C=C\[C@H]1N
InChIInChI=1S/C13H24N2OS/c1-13(2,3)17-12(16)15-11-9-7-5-4-6-8-10(11)14/h6,8,10-11H,4-5,7,9,14H2,1-3H3,(H,15,16)/b8-6-/t10-,11-/m1/s1
InChIKeyCNFIADTZUGBGFG-JRJMJSEMSA-N
MW256.41 g/mol
LogP3.05
Rot. Bonds1

About S-tert-butyl N-[(1R,2R,3E)-2-aminocyclooct-3-en-1-yl]carbamothioate

S-tert-butyl N-[(1R,2R,3E)-2-aminocyclooct-3-en-1-yl]carbamothioate (PubChem CID 118459011) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is S-tert-butyl N-[(1R,2R,3E)-2-aminocyclooct-3-en-1-yl]carbamothioate.

Molecular Properties

Compound NameS-tert-butyl N-[(1R,2R,3E)-2-aminocyclooct-3-en-1-yl]carbamothioate
PubChem CID118459011
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC NameS-tert-butyl N-[(1R,2R,3E)-2-aminocyclooct-3-en-1-yl]carbamothioate
SMILESCC(C)(C)SC(=O)N[C@@H]1CCCC/C=C\[C@H]1N
InChIInChI=1S/C13H24N2OS/c1-13(2,3)17-12(16)15-11-9-7-5-4-6-8-10(11)14/h6,8,10-11H,4-5,7,9,14H2,1-3H3,(H,15,16)/b8-6-/t10-,11-/m1/s1
InChIKeyCNFIADTZUGBGFG-JRJMJSEMSA-N
XLogP3.05
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl N-[(1R,2R,3E)-2-aminocyclooct-3-en-1-yl]carbamothioate?
The IUPAC name of S-tert-butyl N-[(1R,2R,3E)-2-aminocyclooct-3-en-1-yl]carbamothioate (CID 118459011) is S-tert-butyl N-[(1R,2R,3E)-2-aminocyclooct-3-en-1-yl]carbamothioate.
What is the SMILES notation for S-tert-butyl N-[(1R,2R,3E)-2-aminocyclooct-3-en-1-yl]carbamothioate?
The canonical SMILES for S-tert-butyl N-[(1R,2R,3E)-2-aminocyclooct-3-en-1-yl]carbamothioate is CC(C)(C)SC(=O)N[C@@H]1CCCC/C=C\[C@H]1N.
What is the InChIKey of S-tert-butyl N-[(1R,2R,3E)-2-aminocyclooct-3-en-1-yl]carbamothioate?
The InChIKey is CNFIADTZUGBGFG-JRJMJSEMSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-13(2,3)17-12(16)15-11-9-7-5-4-6-8-10(11)14/h6,8,10-11H,4-5,7,9,14H2,1-3H3,(H,15,16)/b8-6-/t10-,11-/m1/s1.
What are the key properties of S-tert-butyl N-[(1R,2R,3E)-2-aminocyclooct-3-en-1-yl]carbamothioate?
S-tert-butyl N-[(1R,2R,3E)-2-aminocyclooct-3-en-1-yl]carbamothioate has a molecular weight of 256.41 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl N-[(1R,2R,3E)-2-aminocyclooct-3-en-1-yl]carbamothioate is sourced from PubChem (CID 118459011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).