methyl N-cyano-N'-(quinolin-8-ylmethyl)carbamimidothioate

C13H12N4S — CID 81427554

IUPACmethyl N-cyano-N'-(quinolin-8-ylmethyl)carbamimidothioate
SMILESCS/C(=N\Cc1cccc2cccnc12)NC#N
InChIInChI=1S/C13H12N4S/c1-18-13(17-9-14)16-8-11-5-2-4-10-6-3-7-15-12(10)11/h2-7H,8H2,1H3,(H,16,17)
InChIKeyIEWNLSQOUQPOFV-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.52
Rot. Bonds2

About methyl N-cyano-N'-(quinolin-8-ylmethyl)carbamimidothioate

methyl N-cyano-N'-(quinolin-8-ylmethyl)carbamimidothioate (PubChem CID 81427554) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is methyl N-cyano-N'-(quinolin-8-ylmethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(quinolin-8-ylmethyl)carbamimidothioate
PubChem CID81427554
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Namemethyl N-cyano-N'-(quinolin-8-ylmethyl)carbamimidothioate
SMILESCS/C(=N\Cc1cccc2cccnc12)NC#N
InChIInChI=1S/C13H12N4S/c1-18-13(17-9-14)16-8-11-5-2-4-10-6-3-7-15-12(10)11/h2-7H,8H2,1H3,(H,16,17)
InChIKeyIEWNLSQOUQPOFV-UHFFFAOYSA-N
XLogP2.52
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-ethylbutyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111891520
1-ethyl-3-(2-methylcyclopropyl)-2-(quinolin-8-ylmethyl)guanidine
CID 111963065
1-(2-ethoxyethyl)-3-ethyl-2-(quinolin-8-ylmethyl)guanidine
CID 111896417
1-cyclopropyl-1-methyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 110030751
1-ethyl-3-[(2-fluorophenyl)methyl]-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111266314
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 109421235
2-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365060
1-(3-ethoxypropyl)-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111224230
1-(6-methylheptan-2-yl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111089599
bis(N-methyl-1-quinolin-8-ylmethanamine);oxalic acid
CID 121229149
aluminum quinolin-8-ylmethanol
CID 23124809
1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2-(quinolin-8-ylmethyl)guanidine
CID 111851948

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(quinolin-8-ylmethyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(quinolin-8-ylmethyl)carbamimidothioate (CID 81427554) is methyl N-cyano-N'-(quinolin-8-ylmethyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(quinolin-8-ylmethyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(quinolin-8-ylmethyl)carbamimidothioate is CS/C(=N\Cc1cccc2cccnc12)NC#N.
What is the InChIKey of methyl N-cyano-N'-(quinolin-8-ylmethyl)carbamimidothioate?
The InChIKey is IEWNLSQOUQPOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-18-13(17-9-14)16-8-11-5-2-4-10-6-3-7-15-12(10)11/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of methyl N-cyano-N'-(quinolin-8-ylmethyl)carbamimidothioate?
methyl N-cyano-N'-(quinolin-8-ylmethyl)carbamimidothioate has a molecular weight of 256.33 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(quinolin-8-ylmethyl)carbamimidothioate is sourced from PubChem (CID 81427554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).