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

C15H26N2O2S — CID 122495928

IUPACS-methyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate
SMILESCSC(=O)NC1/C=C\C(NC(=O)C(C)(C)C)CCCC1
InChIInChI=1S/C15H26N2O2S/c1-15(2,3)13(18)16-11-7-5-6-8-12(10-9-11)17-14(19)20-4/h9-12H,5-8H2,1-4H3,(H,16,18)(H,17,19)/b10-9-
InChIKeySZFQPGPFXNMNNO-KTKRTIGZSA-N
MW298.45 g/mol
LogP3.09
Rot. Bonds2

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

S-methyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate (PubChem CID 122495928) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is S-methyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate
PubChem CID122495928
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC NameS-methyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate
SMILESCSC(=O)NC1/C=C\C(NC(=O)C(C)(C)C)CCCC1
InChIInChI=1S/C15H26N2O2S/c1-15(2,3)13(18)16-11-7-5-6-8-12(10-9-11)17-14(19)20-4/h9-12H,5-8H2,1-4H3,(H,16,18)(H,17,19)/b10-9-
InChIKeySZFQPGPFXNMNNO-KTKRTIGZSA-N
XLogP3.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.09
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-tert-butyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate
CID 122495770
S-methyl N-cyclohexylcarbamothioate
CID 3710575
N-cyclobutyl-2,2-dimethylpropanamide
CID 21051515
2,2,2-trichloro-N-[(1R)-cyclohept-2-en-1-yl]acetamide
CID 158442389
N-(5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2,2-dimethylpropanamide
CID 115267744
N-(2,2-dimethylcyclopentyl)-2,2-dimethylpropanamide
CID 79872163
4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide
CID 161349347
S-methyl N-[(1R,2S)-2-methoxycyclohexyl]carbamothioate
CID 41097231
2,2-dimethyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide
CID 166867733
N-cyclohexylsulfanyl-2,2-dimethylpropanamide
CID 169102891
N,N'-di(cycloheptyl)-2,2-dimethylpropanediamide
CID 108966069
N-(4-acetamidophenyl)-N'-cyclopentyl-2,2-dimethylpropanediamide
CID 108958674

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate?
The IUPAC name of S-methyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate (CID 122495928) is S-methyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate.
What is the SMILES notation for S-methyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate?
The canonical SMILES for S-methyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate is CSC(=O)NC1/C=C\C(NC(=O)C(C)(C)C)CCCC1.
What is the InChIKey of S-methyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate?
The InChIKey is SZFQPGPFXNMNNO-KTKRTIGZSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-15(2,3)13(18)16-11-7-5-6-8-12(10-9-11)17-14(19)20-4/h9-12H,5-8H2,1-4H3,(H,16,18)(H,17,19)/b10-9-.
What are the key properties of S-methyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate?
S-methyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate has a molecular weight of 298.45 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[(2E)-4-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl]carbamothioate is sourced from PubChem (CID 122495928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).