methyl N'-benzyl-N-naphthalen-2-ylcarbamimidothioate

C19H18N2S — CID 134396633

IUPACmethyl N'-benzyl-N-naphthalen-2-ylcarbamimidothioate
SMILESCS/C(=N\Cc1ccccc1)Nc1ccc2ccccc2c1
InChIInChI=1S/C19H18N2S/c1-22-19(20-14-15-7-3-2-4-8-15)21-18-12-11-16-9-5-6-10-17(16)13-18/h2-13H,14H2,1H3,(H,20,21)
InChIKeyZGGMNLQHQCVCTQ-UHFFFAOYSA-N
MW306.43 g/mol
LogP5.17
Rot. Bonds3

About methyl N'-benzyl-N-naphthalen-2-ylcarbamimidothioate

methyl N'-benzyl-N-naphthalen-2-ylcarbamimidothioate (PubChem CID 134396633) has the molecular formula C19H18N2S and a molecular weight of 306.43 g/mol. Its IUPAC name is methyl N'-benzyl-N-naphthalen-2-ylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-benzyl-N-naphthalen-2-ylcarbamimidothioate
PubChem CID134396633
Molecular FormulaC19H18N2S
Molecular Weight306.43 g/mol
Exact Mass306.12
IUPAC Namemethyl N'-benzyl-N-naphthalen-2-ylcarbamimidothioate
SMILESCS/C(=N\Cc1ccccc1)Nc1ccc2ccccc2c1
InChIInChI=1S/C19H18N2S/c1-22-19(20-14-15-7-3-2-4-8-15)21-18-12-11-16-9-5-6-10-17(16)13-18/h2-13H,14H2,1H3,(H,20,21)
InChIKeyZGGMNLQHQCVCTQ-UHFFFAOYSA-N
XLogP5.17
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.43
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

methyl N'-benzyl-N-(2-phenylethyl)carbamimidothioate
CID 146341742
N-benzyl-1-naphthalen-2-ylethanimine
CID 2731696
2-benzylsulfanyl-N-naphthalen-2-ylacetamide
CID 2558119
methyl N-(1-adamantyl)-N'-benzylcarbamimidothioate
CID 146341779
2-(benzylamino)-N-naphthalen-2-ylpropanamide
CID 4870007
2-benzyl-1-phenylguanidine
CID 12910062
2-amino-N-naphthalen-2-yl-3-phenylpropanamide
CID 577793
1-[4-(N'-benzylcarbamimidoyl)phenyl]-3-(1-methylindol-5-yl)urea
CID 54074413
N'-benzyl-N'-ethyl-N-naphthalen-2-yloxamide
CID 108523235
1-(4-butylphenyl)-3-naphthalen-2-ylurea
CID 17265768
1-methyl-3-naphthalen-2-ylurea
CID 3454681
(2S)-2,4-dimethyl-N-naphthalen-2-ylpentanamide
CID 58642005

Frequently Asked Questions

What is the IUPAC name of methyl N'-benzyl-N-naphthalen-2-ylcarbamimidothioate?
The IUPAC name of methyl N'-benzyl-N-naphthalen-2-ylcarbamimidothioate (CID 134396633) is methyl N'-benzyl-N-naphthalen-2-ylcarbamimidothioate.
What is the SMILES notation for methyl N'-benzyl-N-naphthalen-2-ylcarbamimidothioate?
The canonical SMILES for methyl N'-benzyl-N-naphthalen-2-ylcarbamimidothioate is CS/C(=N\Cc1ccccc1)Nc1ccc2ccccc2c1.
What is the InChIKey of methyl N'-benzyl-N-naphthalen-2-ylcarbamimidothioate?
The InChIKey is ZGGMNLQHQCVCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2S/c1-22-19(20-14-15-7-3-2-4-8-15)21-18-12-11-16-9-5-6-10-17(16)13-18/h2-13H,14H2,1H3,(H,20,21).
What are the key properties of methyl N'-benzyl-N-naphthalen-2-ylcarbamimidothioate?
methyl N'-benzyl-N-naphthalen-2-ylcarbamimidothioate has a molecular weight of 306.43 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-benzyl-N-naphthalen-2-ylcarbamimidothioate is sourced from PubChem (CID 134396633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).