[1-(cyanomethyl)naphthalen-2-yl]methyl carbamimidothioate

C14H13N3S — CID 59591110

IUPAC[1-(cyanomethyl)naphthalen-2-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc2ccccc2c1CC#N
InChIInChI=1S/C14H13N3S/c15-8-7-13-11(9-18-14(16)17)6-5-10-3-1-2-4-12(10)13/h1-6H,7,9H2,(H3,16,17)
InChIKeyVNZIOCBRIUKRAD-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.03
Rot. Bonds3

About [1-(cyanomethyl)naphthalen-2-yl]methyl carbamimidothioate

[1-(cyanomethyl)naphthalen-2-yl]methyl carbamimidothioate (PubChem CID 59591110) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is [1-(cyanomethyl)naphthalen-2-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[1-(cyanomethyl)naphthalen-2-yl]methyl carbamimidothioate
PubChem CID59591110
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name[1-(cyanomethyl)naphthalen-2-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc2ccccc2c1CC#N
InChIInChI=1S/C14H13N3S/c15-8-7-13-11(9-18-14(16)17)6-5-10-3-1-2-4-12(10)13/h1-6H,7,9H2,(H3,16,17)
InChIKeyVNZIOCBRIUKRAD-UHFFFAOYSA-N
XLogP3.03
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[1-(sulfanylmethyl)naphthalen-2-yl]methyl carbamimidothioate
CID 89221158
[5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate
CID 59591139
[2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate
CID 25074301
[5-(cyanomethyl)isoquinolin-8-yl]methyl carbamimidothioate
CID 59591134
[8-(cyanomethyl)isoquinolin-5-yl]methyl carbamimidothioate;hydrochloride
CID 91154947
2-(2-aminonaphthalen-1-yl)acetonitrile
CID 119016645
[4-(4-cyanobut-1-en-2-yl)quinolin-3-yl]methyl carbamimidothioate
CID 89009824
[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
CID 69046479
[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate
CID 25071198
benzyl carbamimidothioate;hydron;iodide
CID 174804173
2-[2-(trifluoromethyl)naphthalen-1-yl]acetonitrile
CID 119014714
[2-(cyanomethyl)-4-pyridinyl]methyl carbamimidothioate;hydrochloride
CID 90731841

Frequently Asked Questions

What is the IUPAC name of [1-(cyanomethyl)naphthalen-2-yl]methyl carbamimidothioate?
The IUPAC name of [1-(cyanomethyl)naphthalen-2-yl]methyl carbamimidothioate (CID 59591110) is [1-(cyanomethyl)naphthalen-2-yl]methyl carbamimidothioate.
What is the SMILES notation for [1-(cyanomethyl)naphthalen-2-yl]methyl carbamimidothioate?
The canonical SMILES for [1-(cyanomethyl)naphthalen-2-yl]methyl carbamimidothioate is [H]/N=C(\N)SCc1ccc2ccccc2c1CC#N.
What is the InChIKey of [1-(cyanomethyl)naphthalen-2-yl]methyl carbamimidothioate?
The InChIKey is VNZIOCBRIUKRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c15-8-7-13-11(9-18-14(16)17)6-5-10-3-1-2-4-12(10)13/h1-6H,7,9H2,(H3,16,17).
What are the key properties of [1-(cyanomethyl)naphthalen-2-yl]methyl carbamimidothioate?
[1-(cyanomethyl)naphthalen-2-yl]methyl carbamimidothioate has a molecular weight of 255.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyanomethyl)naphthalen-2-yl]methyl carbamimidothioate is sourced from PubChem (CID 59591110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).