methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate

C20H17N3OS — CID 169361167

IUPACmethyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate
SMILESCOc1ccc2cc(-c3cccc(/N=C(/NC#N)SC)c3)ccc2c1
InChIInChI=1S/C20H17N3OS/c1-24-19-9-8-16-10-15(6-7-17(16)12-19)14-4-3-5-18(11-14)23-20(25-2)22-13-21/h3-12H,1-2H3,(H,22,23)
InChIKeyBEAZPIGKIIPYPW-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.94
Rot. Bonds3

About methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate

methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate (PubChem CID 169361167) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate
PubChem CID169361167
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Namemethyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate
SMILESCOc1ccc2cc(-c3cccc(/N=C(/NC#N)SC)c3)ccc2c1
InChIInChI=1S/C20H17N3OS/c1-24-19-9-8-16-10-15(6-7-17(16)12-19)14-4-3-5-18(11-14)23-20(25-2)22-13-21/h3-12H,1-2H3,(H,22,23)
InChIKeyBEAZPIGKIIPYPW-UHFFFAOYSA-N
XLogP4.94
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate
CID 169363745
methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate
CID 169363775
methyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate
CID 169361398
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate
CID 169363732
methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169361287
methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate
CID 169364351
methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate
CID 91622901
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
CID 90070799
methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate
CID 169363016
methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate
CID 169362386
methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate
CID 169361180

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate (CID 169361167) is methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate is COc1ccc2cc(-c3cccc(/N=C(/NC#N)SC)c3)ccc2c1.
What is the InChIKey of methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate?
The InChIKey is BEAZPIGKIIPYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-24-19-9-8-16-10-15(6-7-17(16)12-19)14-4-3-5-18(11-14)23-20(25-2)22-13-21/h3-12H,1-2H3,(H,22,23).
What are the key properties of methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate has a molecular weight of 347.44 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 169361167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).