[5-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate

C13H12N4S — CID 59591134

IUPAC[5-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(CC#N)c2ccncc12
InChIInChI=1S/C13H12N4S/c14-5-3-9-1-2-10(8-18-13(15)16)12-7-17-6-4-11(9)12/h1-2,4,6-7H,3,8H2,(H3,15,16)
InChIKeyRBXHPWGHIPGGKS-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.43
Rot. Bonds3

About [5-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate

[5-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate (PubChem CID 59591134) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is [5-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[5-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate
PubChem CID59591134
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name[5-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(CC#N)c2ccncc12
InChIInChI=1S/C13H12N4S/c14-5-3-9-1-2-10(8-18-13(15)16)12-7-17-6-4-11(9)12/h1-2,4,6-7H,3,8H2,(H3,15,16)
InChIKeyRBXHPWGHIPGGKS-UHFFFAOYSA-N
XLogP2.43
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[8-(cyanomethyl)isoquinolin-5-yl]methyl carbamimidothioate;hydrochloride
CID 91154947
[5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate
CID 59591139
[1-(cyanomethyl)naphthalen-2-yl]methyl carbamimidothioate
CID 59591110
[2-(cyanomethyl)-4-pyridinyl]methyl carbamimidothioate;hydrochloride
CID 90731841
2-(5-nitroisoquinolin-8-yl)acetonitrile
CID 103142991
2-[8-(chloromethyl)isoquinolin-6-yl]acetonitrile;2-[4-(chloromethyl)naphthalen-2-yl]acetonitrile;2-[5-(chloromethyl)quinolin-7-yl]acetonitrile;2-[8-(chloromethyl)quinolin-6-yl]acetonitrile;[6-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate;[3-(cyanomethyl)naphthalen-1-yl]methyl carbamimidothioate;[6-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate;[7-(cyanomethyl)quinolin-5-yl]methyl carbamimidothioate;thiourea;tetrahydrochloride
CID 157446782
[4-(4-cyanobut-1-en-2-yl)quinolin-3-yl]methyl carbamimidothioate
CID 89009824
[4-(cyanomethyl)-3-pyridinyl]boronic acid
CID 140921180
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
CID 142560644
(2,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
CID 12526767
[1-(sulfanylmethyl)naphthalen-2-yl]methyl carbamimidothioate
CID 89221158
[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
CID 69046479

Frequently Asked Questions

What is the IUPAC name of [5-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate?
The IUPAC name of [5-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate (CID 59591134) is [5-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate.
What is the SMILES notation for [5-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate?
The canonical SMILES for [5-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate is [H]/N=C(\N)SCc1ccc(CC#N)c2ccncc12.
What is the InChIKey of [5-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate?
The InChIKey is RBXHPWGHIPGGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c14-5-3-9-1-2-10(8-18-13(15)16)12-7-17-6-4-11(9)12/h1-2,4,6-7H,3,8H2,(H3,15,16).
What are the key properties of [5-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate?
[5-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate has a molecular weight of 256.33 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate is sourced from PubChem (CID 59591134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).