S-tert-butyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate

C18H32N2O2S — CID 122495770

IUPACS-tert-butyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate
SMILESCC(C)(C)SC(=O)NC1/C=C\C(NC(=O)C(C)(C)C)CCCC1
InChIInChI=1S/C18H32N2O2S/c1-17(2,3)15(21)19-13-9-7-8-10-14(12-11-13)20-16(22)23-18(4,5)6/h11-14H,7-10H2,1-6H3,(H,19,21)(H,20,22)/b12-11-
InChIKeyJINFKULRMIIURK-QXMHVHEDSA-N
MW340.53 g/mol
LogP4.26
Rot. Bonds2

About S-tert-butyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate

S-tert-butyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate (PubChem CID 122495770) has the molecular formula C18H32N2O2S and a molecular weight of 340.53 g/mol. Its IUPAC name is S-tert-butyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate.

Molecular Properties

Compound NameS-tert-butyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate
PubChem CID122495770
Molecular FormulaC18H32N2O2S
Molecular Weight340.53 g/mol
Exact Mass340.22
IUPAC NameS-tert-butyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate
SMILESCC(C)(C)SC(=O)NC1/C=C\C(NC(=O)C(C)(C)C)CCCC1
InChIInChI=1S/C18H32N2O2S/c1-17(2,3)15(21)19-13-9-7-8-10-14(12-11-13)20-16(22)23-18(4,5)6/h11-14H,7-10H2,1-6H3,(H,19,21)(H,20,22)/b12-11-
InChIKeyJINFKULRMIIURK-QXMHVHEDSA-N
XLogP4.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 54.26
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-methyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate
CID 122495928
S-tert-butyl N-[(1R,2R,3E)-2-aminocyclooct-3-en-1-yl]carbamothioate
CID 118459011
N-cyclobutyl-2,2-dimethylpropanamide
CID 21051515
2,2,2-trichloro-N-[(1R)-cyclohept-2-en-1-yl]acetamide
CID 158442389
N-cyclohexylsulfanyl-2,2-dimethylpropanamide
CID 169102891
N,N'-di(cycloheptyl)-2,2-dimethylpropanediamide
CID 108966069
N-(5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2,2-dimethylpropanamide
CID 115267744
bis(N-cyclohexyl-2,2-dimethylpropanamide);bis(propan-2-yl 2,2-dimethylpropanoate);2,2,4,4-tetramethylpentan-3-one
CID 161458089
4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide
CID 161349347
N-(2,2-dimethylcyclopentyl)-2,2-dimethylpropanamide
CID 79872163
2,2-dimethyl-N-(4-methylcycloheptyl)propanamide
CID 102795217
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanamide
CID 98231847

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate?
The IUPAC name of S-tert-butyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate (CID 122495770) is S-tert-butyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate.
What is the SMILES notation for S-tert-butyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate?
The canonical SMILES for S-tert-butyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate is CC(C)(C)SC(=O)NC1/C=C\C(NC(=O)C(C)(C)C)CCCC1.
What is the InChIKey of S-tert-butyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate?
The InChIKey is JINFKULRMIIURK-QXMHVHEDSA-N. The full InChI is InChI=1S/C18H32N2O2S/c1-17(2,3)15(21)19-13-9-7-8-10-14(12-11-13)20-16(22)23-18(4,5)6/h11-14H,7-10H2,1-6H3,(H,19,21)(H,20,22)/b12-11-.
What are the key properties of S-tert-butyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate?
S-tert-butyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate has a molecular weight of 340.53 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate is sourced from PubChem (CID 122495770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).