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

C15H14N4S — CID 12953103

IUPACmethyl N-cyano-N'-[phenyl(pyridin-2-yl)methyl]carbamimidothioate
SMILESCS/C(=N\C(c1ccccc1)c1ccccn1)NC#N
InChIInChI=1S/C15H14N4S/c1-20-15(18-11-16)19-14(12-7-3-2-4-8-12)13-9-5-6-10-17-13/h2-10,14H,1H3,(H,18,19)
InChIKeyCDIHEPIBKNIDBZ-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.96
Rot. Bonds3

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

methyl N-cyano-N'-[phenyl(pyridin-2-yl)methyl]carbamimidothioate (PubChem CID 12953103) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is methyl N-cyano-N'-[phenyl(pyridin-2-yl)methyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[phenyl(pyridin-2-yl)methyl]carbamimidothioate
PubChem CID12953103
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Namemethyl N-cyano-N'-[phenyl(pyridin-2-yl)methyl]carbamimidothioate
SMILESCS/C(=N\C(c1ccccc1)c1ccccn1)NC#N
InChIInChI=1S/C15H14N4S/c1-20-15(18-11-16)19-14(12-7-3-2-4-8-12)13-9-5-6-10-17-13/h2-10,14H,1H3,(H,18,19)
InChIKeyCDIHEPIBKNIDBZ-UHFFFAOYSA-N
XLogP2.96
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.96
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

2-[phenyl(pyridin-2-yl)methyl]guanidine
CID 54045340
[(1S)-1-pyridin-2-ylethyl]cyanamide
CID 81401683
1-cyano-2-methyl-1-[phenyl(pyridin-2-yl)methyl]guanidine
CID 54033383
methyl N-cyano-N'-[4-(2-pyridin-2-ylethoxy)phenyl]carbamimidothioate
CID 169363297
3-phenyl-3-pyridin-2-ylpropanenitrile
CID 10465646
2-[phenyl(pyridin-2-yl)methyl]pyridine
CID 4110137
ethane;2-(1-phenylethyl)pyridine
CID 143899083
1-phenyl-2-(1-pyridin-2-ylethylamino)ethanol
CID 43394637
1-phenyl-2-[[(1R)-1-pyridin-2-ylethyl]amino]ethanol
CID 81407252
2,2-dipyridin-2-ylacetonitrile
CID 14006057
cumene;ethane;2-propan-2-ylpyridine
CID 160627938
(S)-pyridin-2-yl(pyridin-3-yl)methanol
CID 86315351

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[phenyl(pyridin-2-yl)methyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[phenyl(pyridin-2-yl)methyl]carbamimidothioate (CID 12953103) is methyl N-cyano-N'-[phenyl(pyridin-2-yl)methyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[phenyl(pyridin-2-yl)methyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[phenyl(pyridin-2-yl)methyl]carbamimidothioate is CS/C(=N\C(c1ccccc1)c1ccccn1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[phenyl(pyridin-2-yl)methyl]carbamimidothioate?
The InChIKey is CDIHEPIBKNIDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c1-20-15(18-11-16)19-14(12-7-3-2-4-8-12)13-9-5-6-10-17-13/h2-10,14H,1H3,(H,18,19).
What are the key properties of methyl N-cyano-N'-[phenyl(pyridin-2-yl)methyl]carbamimidothioate?
methyl N-cyano-N'-[phenyl(pyridin-2-yl)methyl]carbamimidothioate has a molecular weight of 282.37 g/mol, XLogP of 2.96, 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'-[phenyl(pyridin-2-yl)methyl]carbamimidothioate is sourced from PubChem (CID 12953103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).