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

C13H14N2S2 — CID 89221158

IUPAC[1-(sulfanylmethyl)naphthalen-2-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc2ccccc2c1CS
InChIInChI=1S/C13H14N2S2/c14-13(15)17-8-10-6-5-9-3-1-2-4-11(9)12(10)7-16/h1-6,16H,7-8H2,(H3,14,15)
InChIKeyLQBRPQZZGBSAEV-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.40
Rot. Bonds3

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

[1-(sulfanylmethyl)naphthalen-2-yl]methyl carbamimidothioate (PubChem CID 89221158) has the molecular formula C13H14N2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is [1-(sulfanylmethyl)naphthalen-2-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[1-(sulfanylmethyl)naphthalen-2-yl]methyl carbamimidothioate
PubChem CID89221158
Molecular FormulaC13H14N2S2
Molecular Weight262.40 g/mol
Exact Mass262.06
IUPAC Name[1-(sulfanylmethyl)naphthalen-2-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc2ccccc2c1CS
InChIInChI=1S/C13H14N2S2/c14-13(15)17-8-10-6-5-9-3-1-2-4-11(9)12(10)7-16/h1-6,16H,7-8H2,(H3,14,15)
InChIKeyLQBRPQZZGBSAEV-UHFFFAOYSA-N
XLogP3.40
TPSA49.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1-(cyanomethyl)naphthalen-2-yl]methyl carbamimidothioate
CID 59591110
[2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate
CID 25074301
(2-bromophenyl)methyl carbamimidothioate
CID 8830113
[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-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide
CID 75360630
[8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane
CID 90691481
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
CID 142560644
(2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360623
(2,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
CID 12526767
[5-(cyanomethyl)quinolin-8-yl]methyl carbamimidothioate
CID 59591139

Frequently Asked Questions

What is the IUPAC name of [1-(sulfanylmethyl)naphthalen-2-yl]methyl carbamimidothioate?
The IUPAC name of [1-(sulfanylmethyl)naphthalen-2-yl]methyl carbamimidothioate (CID 89221158) is [1-(sulfanylmethyl)naphthalen-2-yl]methyl carbamimidothioate.
What is the SMILES notation for [1-(sulfanylmethyl)naphthalen-2-yl]methyl carbamimidothioate?
The canonical SMILES for [1-(sulfanylmethyl)naphthalen-2-yl]methyl carbamimidothioate is [H]/N=C(\N)SCc1ccc2ccccc2c1CS.
What is the InChIKey of [1-(sulfanylmethyl)naphthalen-2-yl]methyl carbamimidothioate?
The InChIKey is LQBRPQZZGBSAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S2/c14-13(15)17-8-10-6-5-9-3-1-2-4-11(9)12(10)7-16/h1-6,16H,7-8H2,(H3,14,15).
What are the key properties of [1-(sulfanylmethyl)naphthalen-2-yl]methyl carbamimidothioate?
[1-(sulfanylmethyl)naphthalen-2-yl]methyl carbamimidothioate has a molecular weight of 262.40 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(sulfanylmethyl)naphthalen-2-yl]methyl carbamimidothioate is sourced from PubChem (CID 89221158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).