S-[4-[cyclohexyl(methyl)amino]-4-oxobutyl] 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbothioate

C21H34N2O2S — CID 123875734

IUPACS-[4-[cyclohexyl(methyl)amino]-4-oxobutyl] 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbothioate
SMILESCN(C(=O)CCCSC(=O)N1CCC2CCCC=C2C1)C1CCCCC1
InChIInChI=1S/C21H34N2O2S/c1-22(19-10-3-2-4-11-19)20(24)12-7-15-26-21(25)23-14-13-17-8-5-6-9-18(17)16-23/h9,17,19H,2-8,10-16H2,1H3
InChIKeyZQWLKUVQJIDLMW-UHFFFAOYSA-N
MW378.58 g/mol
LogP4.84
Rot. Bonds5

About S-[4-[cyclohexyl(methyl)amino]-4-oxobutyl] 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbothioate

S-[4-[cyclohexyl(methyl)amino]-4-oxobutyl] 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbothioate (PubChem CID 123875734) has the molecular formula C21H34N2O2S and a molecular weight of 378.58 g/mol. Its IUPAC name is S-[4-[cyclohexyl(methyl)amino]-4-oxobutyl] 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbothioate.

Molecular Properties

Compound NameS-[4-[cyclohexyl(methyl)amino]-4-oxobutyl] 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbothioate
PubChem CID123875734
Molecular FormulaC21H34N2O2S
Molecular Weight378.58 g/mol
Exact Mass378.23
IUPAC NameS-[4-[cyclohexyl(methyl)amino]-4-oxobutyl] 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbothioate
SMILESCN(C(=O)CCCSC(=O)N1CCC2CCCC=C2C1)C1CCCCC1
InChIInChI=1S/C21H34N2O2S/c1-22(19-10-3-2-4-11-19)20(24)12-7-15-26-21(25)23-14-13-17-8-5-6-9-18(17)16-23/h9,17,19H,2-8,10-16H2,1H3
InChIKeyZQWLKUVQJIDLMW-UHFFFAOYSA-N
XLogP4.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[cyclohexyl(methyl)amino]-4-oxobutyl] 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbothioate?
The IUPAC name of S-[4-[cyclohexyl(methyl)amino]-4-oxobutyl] 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbothioate (CID 123875734) is S-[4-[cyclohexyl(methyl)amino]-4-oxobutyl] 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbothioate.
What is the SMILES notation for S-[4-[cyclohexyl(methyl)amino]-4-oxobutyl] 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbothioate?
The canonical SMILES for S-[4-[cyclohexyl(methyl)amino]-4-oxobutyl] 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbothioate is CN(C(=O)CCCSC(=O)N1CCC2CCCC=C2C1)C1CCCCC1.
What is the InChIKey of S-[4-[cyclohexyl(methyl)amino]-4-oxobutyl] 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbothioate?
The InChIKey is ZQWLKUVQJIDLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2S/c1-22(19-10-3-2-4-11-19)20(24)12-7-15-26-21(25)23-14-13-17-8-5-6-9-18(17)16-23/h9,17,19H,2-8,10-16H2,1H3.
What are the key properties of S-[4-[cyclohexyl(methyl)amino]-4-oxobutyl] 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbothioate?
S-[4-[cyclohexyl(methyl)amino]-4-oxobutyl] 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbothioate has a molecular weight of 378.58 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[cyclohexyl(methyl)amino]-4-oxobutyl] 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbothioate is sourced from PubChem (CID 123875734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).