methyl N-cyano-N'-[4-(2-pyridin-2-ylethoxy)phenyl]carbamimidothioate

C16H16N4OS — CID 169363297

IUPACmethyl N-cyano-N'-[4-(2-pyridin-2-ylethoxy)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(OCCc2ccccn2)cc1)NC#N
InChIInChI=1S/C16H16N4OS/c1-22-16(19-12-17)20-14-5-7-15(8-6-14)21-11-9-13-4-2-3-10-18-13/h2-8,10H,9,11H2,1H3,(H,19,20)
InChIKeyUXMGIZUDIOSJAR-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.12
Rot. Bonds5

About methyl N-cyano-N'-[4-(2-pyridin-2-ylethoxy)phenyl]carbamimidothioate

methyl N-cyano-N'-[4-(2-pyridin-2-ylethoxy)phenyl]carbamimidothioate (PubChem CID 169363297) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-(2-pyridin-2-ylethoxy)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-(2-pyridin-2-ylethoxy)phenyl]carbamimidothioate
PubChem CID169363297
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Namemethyl N-cyano-N'-[4-(2-pyridin-2-ylethoxy)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(OCCc2ccccn2)cc1)NC#N
InChIInChI=1S/C16H16N4OS/c1-22-16(19-12-17)20-14-5-7-15(8-6-14)21-11-9-13-4-2-3-10-18-13/h2-8,10H,9,11H2,1H3,(H,19,20)
InChIKeyUXMGIZUDIOSJAR-UHFFFAOYSA-N
XLogP3.12
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium
CID 169364136
4-(2-pyridin-2-ylethoxy)phenol
CID 60892821
methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169361287
methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate
CID 169363745
methyl N-cyano-N'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate
CID 169361343
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188
methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate
CID 169361180
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243
N-ethyl-1-[4-(2-pyridin-2-ylethoxy)phenyl]propan-2-amine
CID 115495045
2-pyridin-2-ylethyl cyanate
CID 21195134
methyl N'-[4-(benzylsulfamoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364307
3-fluoro-5-(2-pyridin-2-ylethoxy)benzonitrile
CID 102817924

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-(2-pyridin-2-ylethoxy)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-(2-pyridin-2-ylethoxy)phenyl]carbamimidothioate (CID 169363297) is methyl N-cyano-N'-[4-(2-pyridin-2-ylethoxy)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-(2-pyridin-2-ylethoxy)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-(2-pyridin-2-ylethoxy)phenyl]carbamimidothioate is CS/C(=N\c1ccc(OCCc2ccccn2)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-(2-pyridin-2-ylethoxy)phenyl]carbamimidothioate?
The InChIKey is UXMGIZUDIOSJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-22-16(19-12-17)20-14-5-7-15(8-6-14)21-11-9-13-4-2-3-10-18-13/h2-8,10H,9,11H2,1H3,(H,19,20).
What are the key properties of methyl N-cyano-N'-[4-(2-pyridin-2-ylethoxy)phenyl]carbamimidothioate?
methyl N-cyano-N'-[4-(2-pyridin-2-ylethoxy)phenyl]carbamimidothioate has a molecular weight of 312.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-(2-pyridin-2-ylethoxy)phenyl]carbamimidothioate is sourced from PubChem (CID 169363297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).