ethyl N'-(quinolin-2-ylmethylideneamino)carbamimidothioate

C13H14N4S — CID 75275277

IUPACethyl N'-(quinolin-2-ylmethylideneamino)carbamimidothioate
SMILESCCSC(N)=NN=Cc1ccc2ccccc2n1
InChIInChI=1S/C13H14N4S/c1-2-18-13(14)17-15-9-11-8-7-10-5-3-4-6-12(10)16-11/h3-9H,2H2,1H3,(H2,14,17)
InChIKeyZIISLBLMMGOSCD-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.64
Rot. Bonds3

About ethyl N'-(quinolin-2-ylmethylideneamino)carbamimidothioate

ethyl N'-(quinolin-2-ylmethylideneamino)carbamimidothioate (PubChem CID 75275277) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is ethyl N'-(quinolin-2-ylmethylideneamino)carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-(quinolin-2-ylmethylideneamino)carbamimidothioate
PubChem CID75275277
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Nameethyl N'-(quinolin-2-ylmethylideneamino)carbamimidothioate
SMILESCCSC(N)=NN=Cc1ccc2ccccc2n1
InChIInChI=1S/C13H14N4S/c1-2-18-13(14)17-15-9-11-8-7-10-5-3-4-6-12(10)16-11/h3-9H,2H2,1H3,(H2,14,17)
InChIKeyZIISLBLMMGOSCD-UHFFFAOYSA-N
XLogP2.64
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-quinolin-2-yl-N-[(Z)-quinolin-2-ylmethylideneamino]methanimine
CID 6299697
1-quinolin-2-yl-N-[2-(quinolin-2-ylmethylideneamino)ethyl]methanimine
CID 68976214
1-nitro-2-[(E)-quinolin-2-ylmethylideneamino]guanidine
CID 14001038
CID 166625050
CID 166625050
N-phenyl-1-quinolin-2-ylmethanimine
CID 13120185
ethyl (Z)-2-methyl-3-quinolin-2-ylprop-2-enoate
CID 59134931
copper;N-[2-(1H-benzimidazol-2-yl)ethyl]-1-quinolin-2-ylmethanimine;dichloride
CID 71816376
2-(2-chloroprop-1-enyl)quinoline
CID 173335992
4-hydroxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide
CID 139203008
1,2-bis[(E)-quinoxalin-2-ylmethylideneamino]guanidine
CID 127033482
N-(2-methoxyphenyl)-1-quinolin-2-ylmethanimine
CID 1284720
N-cyclopentyl-1-quinolin-2-ylmethanimine
CID 142726970

Frequently Asked Questions

What is the IUPAC name of ethyl N'-(quinolin-2-ylmethylideneamino)carbamimidothioate?
The IUPAC name of ethyl N'-(quinolin-2-ylmethylideneamino)carbamimidothioate (CID 75275277) is ethyl N'-(quinolin-2-ylmethylideneamino)carbamimidothioate.
What is the SMILES notation for ethyl N'-(quinolin-2-ylmethylideneamino)carbamimidothioate?
The canonical SMILES for ethyl N'-(quinolin-2-ylmethylideneamino)carbamimidothioate is CCSC(N)=NN=Cc1ccc2ccccc2n1.
What is the InChIKey of ethyl N'-(quinolin-2-ylmethylideneamino)carbamimidothioate?
The InChIKey is ZIISLBLMMGOSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-2-18-13(14)17-15-9-11-8-7-10-5-3-4-6-12(10)16-11/h3-9H,2H2,1H3,(H2,14,17).
What are the key properties of ethyl N'-(quinolin-2-ylmethylideneamino)carbamimidothioate?
ethyl N'-(quinolin-2-ylmethylideneamino)carbamimidothioate has a molecular weight of 258.35 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-(quinolin-2-ylmethylideneamino)carbamimidothioate is sourced from PubChem (CID 75275277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).