S-methyl 2-(4-cyanonaphthalen-1-yl)imino-1-thia-3-azacycloundecane-3-carbothioate

C22H25N3OS2 — CID 143349246

IUPACS-methyl 2-(4-cyanonaphthalen-1-yl)imino-1-thia-3-azacycloundecane-3-carbothioate
SMILESCSC(=O)N1CCCCCCCCS/C1=N\c1ccc(C#N)c2ccccc12
InChIInChI=1S/C22H25N3OS2/c1-27-22(26)25-14-8-4-2-3-5-9-15-28-21(25)24-20-13-12-17(16-23)18-10-6-7-11-19(18)20/h6-7,10-13H,2-5,8-9,14-15H2,1H3/b24-21-
InChIKeyVAMNKQHCHKEEIQ-FLFQWRMESA-N
MW411.60 g/mol
LogP6.57
Rot. Bonds1

About S-methyl 2-(4-cyanonaphthalen-1-yl)imino-1-thia-3-azacycloundecane-3-carbothioate

S-methyl 2-(4-cyanonaphthalen-1-yl)imino-1-thia-3-azacycloundecane-3-carbothioate (PubChem CID 143349246) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is S-methyl 2-(4-cyanonaphthalen-1-yl)imino-1-thia-3-azacycloundecane-3-carbothioate.

Molecular Properties

Compound NameS-methyl 2-(4-cyanonaphthalen-1-yl)imino-1-thia-3-azacycloundecane-3-carbothioate
PubChem CID143349246
Molecular FormulaC22H25N3OS2
Molecular Weight411.60 g/mol
Exact Mass411.14
IUPAC NameS-methyl 2-(4-cyanonaphthalen-1-yl)imino-1-thia-3-azacycloundecane-3-carbothioate
SMILESCSC(=O)N1CCCCCCCCS/C1=N\c1ccc(C#N)c2ccccc12
InChIInChI=1S/C22H25N3OS2/c1-27-22(26)25-14-8-4-2-3-5-9-15-28-21(25)24-20-13-12-17(16-23)18-10-6-7-11-19(18)20/h6-7,10-13H,2-5,8-9,14-15H2,1H3/b24-21-
InChIKeyVAMNKQHCHKEEIQ-FLFQWRMESA-N
XLogP6.57
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.60
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-methyl 3-(naphthalen-1-ylimino)-2-thia-4-azaspiro[5.5]undecane-4-carbothioate
CID 44571593
S-ethyl 3-cyano-3H-benzo[f]quinoline-4-carbothioate
CID 466865
S-methyl 3-(4-fluoronaphthalen-1-yl)imino-9,9-dimethyl-2-thia-4-azaspiro[5.5]undecane-4-carbothioate
CID 143349242
S-methyl 2-(4-fluoronaphthalen-1-yl)imino-5,5-dipropyl-1,3-thiazinane-3-carbothioate
CID 15951142
S-methyl 5-ethyl-2-(4-fluoronaphthalen-1-yl)imino-5-propan-2-yl-1,3-thiazinane-3-carbothioate
CID 15951143
4-[[1-(2-Methylpropyl)-3-thia-1-azaspiro[4.4]nonan-2-ylidene]amino]naphthalene-1-carbonitrile
CID 9885377
S-methyl 5-(2-methylpropyl)-2-naphthalen-1-ylimino-5-propan-2-yl-1,3-thiazinane-3-carbothioate
CID 11973727
S-methyl 3-naphthalen-1-ylimino-2-thia-4-azaspiro[5.6]dodecane-4-carbothioate
CID 15951212
3-Isobutyl-2-(4-cyano-1-naphthylimino)-1-thia-3-azaspiro[4.4]nonane
CID 18316067
4-[(1-Methyl-3-thia-1-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile
CID 22951333
3-methyl-N-(4-methylnaphthalen-1-yl)-1,3-thiazolidin-2-imine
CID 70607006
4-[(3-Butyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]naphthalene-1-carbonitrile
CID 141025855

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-(4-cyanonaphthalen-1-yl)imino-1-thia-3-azacycloundecane-3-carbothioate?
The IUPAC name of S-methyl 2-(4-cyanonaphthalen-1-yl)imino-1-thia-3-azacycloundecane-3-carbothioate (CID 143349246) is S-methyl 2-(4-cyanonaphthalen-1-yl)imino-1-thia-3-azacycloundecane-3-carbothioate.
What is the SMILES notation for S-methyl 2-(4-cyanonaphthalen-1-yl)imino-1-thia-3-azacycloundecane-3-carbothioate?
The canonical SMILES for S-methyl 2-(4-cyanonaphthalen-1-yl)imino-1-thia-3-azacycloundecane-3-carbothioate is CSC(=O)N1CCCCCCCCS/C1=N\c1ccc(C#N)c2ccccc12.
What is the InChIKey of S-methyl 2-(4-cyanonaphthalen-1-yl)imino-1-thia-3-azacycloundecane-3-carbothioate?
The InChIKey is VAMNKQHCHKEEIQ-FLFQWRMESA-N. The full InChI is InChI=1S/C22H25N3OS2/c1-27-22(26)25-14-8-4-2-3-5-9-15-28-21(25)24-20-13-12-17(16-23)18-10-6-7-11-19(18)20/h6-7,10-13H,2-5,8-9,14-15H2,1H3/b24-21-.
What are the key properties of S-methyl 2-(4-cyanonaphthalen-1-yl)imino-1-thia-3-azacycloundecane-3-carbothioate?
S-methyl 2-(4-cyanonaphthalen-1-yl)imino-1-thia-3-azacycloundecane-3-carbothioate has a molecular weight of 411.60 g/mol, XLogP of 6.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-(4-cyanonaphthalen-1-yl)imino-1-thia-3-azacycloundecane-3-carbothioate is sourced from PubChem (CID 143349246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).