methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate

C16H16N4S — CID 169361139

IUPACmethyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(NCc2ccccc2)cc1)NC#N
InChIInChI=1S/C16H16N4S/c1-21-16(19-12-17)20-15-9-7-14(8-10-15)18-11-13-5-3-2-4-6-13/h2-10,18H,11H2,1H3,(H,19,20)
InChIKeyDYDPJEOLNJGHIM-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.72
Rot. Bonds4

About methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate

methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169361139) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate
PubChem CID169361139
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Namemethyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(NCc2ccccc2)cc1)NC#N
InChIInChI=1S/C16H16N4S/c1-21-16(19-12-17)20-15-9-7-14(8-10-15)18-11-13-5-3-2-4-6-13/h2-10,18H,11H2,1H3,(H,19,20)
InChIKeyDYDPJEOLNJGHIM-UHFFFAOYSA-N
XLogP3.72
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.72
H-Bond Donors ≤ 52
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'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364307
methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate
CID 169364117
methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate
CID 169361503
methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169363160
methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
CID 169361473
methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate
CID 169361401
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate
CID 169363745
methyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate
CID 169361341
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188
methyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate
CID 169363457
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063

Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate (CID 169361139) is methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(NCc2ccccc2)cc1)NC#N.
What is the InChIKey of methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is DYDPJEOLNJGHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-21-16(19-12-17)20-15-9-7-14(8-10-15)18-11-13-5-3-2-4-6-13/h2-10,18H,11H2,1H3,(H,19,20).
What are the key properties of methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 296.40 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169361139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).