[2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate

C20H20N4S3 — CID 25074301

IUPAC[2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccccc1Sc1ccc2ccccc2c1CS/C(N)=N/[H]
InChIInChI=1S/C20H20N4S3/c21-19(22)25-11-14-6-2-4-8-17(14)27-18-10-9-13-5-1-3-7-15(13)16(18)12-26-20(23)24/h1-10H,11-12H2,(H3,21,22)(H3,23,24)
InChIKeyOAGRFSWUPPEWOG-UHFFFAOYSA-N
MW412.61 g/mol
LogP5.24
Rot. Bonds6

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

[2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate (PubChem CID 25074301) has the molecular formula C20H20N4S3 and a molecular weight of 412.61 g/mol. Its IUPAC name is [2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate
PubChem CID25074301
Molecular FormulaC20H20N4S3
Molecular Weight412.61 g/mol
Exact Mass412.09
IUPAC Name[2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccccc1Sc1ccc2ccccc2c1CS/C(N)=N/[H]
InChIInChI=1S/C20H20N4S3/c21-19(22)25-11-14-6-2-4-8-17(14)27-18-10-9-13-5-1-3-7-15(13)16(18)12-26-20(23)24/h1-10H,11-12H2,(H3,21,22)(H3,23,24)
InChIKeyOAGRFSWUPPEWOG-UHFFFAOYSA-N
XLogP5.24
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
CID 69046479
[2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate
CID 25069583
[1-(sulfanylmethyl)naphthalen-2-yl]methyl carbamimidothioate
CID 89221158
[1-(cyanomethyl)naphthalen-2-yl]methyl carbamimidothioate
CID 59591110
[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate
CID 25071198
(2-bromophenyl)methyl carbamimidothioate
CID 8830113
[2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide
CID 75360630
[8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane
CID 90691481
benzyl carbamimidothioate;hydron;iodide
CID 174804173
[2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate
CID 173106885
[5-fluoro-2-[1-(hydroxymethyl)naphthalen-2-yl]sulfanylphenyl]methanol
CID 69044611
4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide
CID 25071816

Frequently Asked Questions

What is the IUPAC name of [2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate?
The IUPAC name of [2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate (CID 25074301) is [2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate.
What is the SMILES notation for [2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate?
The canonical SMILES for [2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate is [H]/N=C(\N)SCc1ccccc1Sc1ccc2ccccc2c1CS/C(N)=N/[H].
What is the InChIKey of [2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate?
The InChIKey is OAGRFSWUPPEWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S3/c21-19(22)25-11-14-6-2-4-8-17(14)27-18-10-9-13-5-1-3-7-15(13)16(18)12-26-20(23)24/h1-10H,11-12H2,(H3,21,22)(H3,23,24).
What are the key properties of [2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate?
[2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate has a molecular weight of 412.61 g/mol, XLogP of 5.24, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(carbamimidoylsulfanylmethyl)naphthalen-2-yl]sulfanylphenyl]methyl carbamimidothioate is sourced from PubChem (CID 25074301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).