quinolin-4-ylmethyl N'-aminocarbamimidothioate

C11H12N4S — CID 79240810

IUPACquinolin-4-ylmethyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCc1ccnc2ccccc12
InChIInChI=1S/C11H12N4S/c12-11(15-13)16-7-8-5-6-14-10-4-2-1-3-9(8)10/h1-6H,7,13H2,(H2,12,15)
InChIKeyICFPLIOPHVRINJ-UHFFFAOYSA-N
MW232.31 g/mol
LogP1.66
Rot. Bonds2

About quinolin-4-ylmethyl N'-aminocarbamimidothioate

quinolin-4-ylmethyl N'-aminocarbamimidothioate (PubChem CID 79240810) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is quinolin-4-ylmethyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Namequinolin-4-ylmethyl N'-aminocarbamimidothioate
PubChem CID79240810
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Namequinolin-4-ylmethyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCc1ccnc2ccccc12
InChIInChI=1S/C11H12N4S/c12-11(15-13)16-7-8-5-6-14-10-4-2-1-3-9(8)10/h1-6H,7,13H2,(H2,12,15)
InChIKeyICFPLIOPHVRINJ-UHFFFAOYSA-N
XLogP1.66
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

2-(quinolin-4-ylmethylsulfanyl)phenol
CID 79240202
(3-chloro-4-methylquinolin-2-yl)methyl N'-aminocarbamimidothioate
CID 77060620
(2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid
CID 107773149
3-(quinolin-4-ylmethylsulfanyl)propanoic acid
CID 79235628
3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline
CID 82840672
2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid
CID 79235793
1-[4-(quinolin-4-ylmethylsulfanyl)phenyl]ethanol
CID 79232543
4-(pyrrol-1-ylmethyl)quinoline
CID 79240222
3-quinolin-4-ylpropan-1-ol
CID 21218471
quinolin-4-ylmethyl hydrogen carbonate
CID 154246402
[4-methyl-5-(quinolin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 79235646
1,1-diethyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111751877

Frequently Asked Questions

What is the IUPAC name of quinolin-4-ylmethyl N'-aminocarbamimidothioate?
The IUPAC name of quinolin-4-ylmethyl N'-aminocarbamimidothioate (CID 79240810) is quinolin-4-ylmethyl N'-aminocarbamimidothioate.
What is the SMILES notation for quinolin-4-ylmethyl N'-aminocarbamimidothioate?
The canonical SMILES for quinolin-4-ylmethyl N'-aminocarbamimidothioate is NN=C(N)SCc1ccnc2ccccc12.
What is the InChIKey of quinolin-4-ylmethyl N'-aminocarbamimidothioate?
The InChIKey is ICFPLIOPHVRINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c12-11(15-13)16-7-8-5-6-14-10-4-2-1-3-9(8)10/h1-6H,7,13H2,(H2,12,15).
What are the key properties of quinolin-4-ylmethyl N'-aminocarbamimidothioate?
quinolin-4-ylmethyl N'-aminocarbamimidothioate has a molecular weight of 232.31 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-4-ylmethyl N'-aminocarbamimidothioate is sourced from PubChem (CID 79240810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).