methyl N'-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]carbamimidothioate

C16H18FN3S — CID 15616801

IUPACmethyl N'-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]carbamimidothioate
SMILESCS/C(N)=N\CCC(c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C16H18FN3S/c1-21-16(18)20-11-9-14(15-4-2-3-10-19-15)12-5-7-13(17)8-6-12/h2-8,10,14H,9,11H2,1H3,(H2,18,20)
InChIKeyADRCGRVUDBNPEG-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.42
Rot. Bonds5

About methyl N'-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]carbamimidothioate

methyl N'-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]carbamimidothioate (PubChem CID 15616801) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is methyl N'-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]carbamimidothioate
PubChem CID15616801
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Namemethyl N'-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]carbamimidothioate
SMILESCS/C(N)=N\CCC(c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C16H18FN3S/c1-21-16(18)20-11-9-14(15-4-2-3-10-19-15)12-5-7-13(17)8-6-12/h2-8,10,14H,9,11H2,1H3,(H2,18,20)
InChIKeyADRCGRVUDBNPEG-UHFFFAOYSA-N
XLogP3.42
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(+-)-Dimethindene
CID 21855
Pheniramine
CID 4761
Midaglizole
CID 68864
N-Desmethylpheniramine
CID 161283
Dimetindene, (R)-
CID 12963076
(+)-Dimethindene
CID 6604866
5-Phenyl-2-propylpyridine
CID 529355
Pheniramine N-oxide
CID 222605
2-Methyl-5-phenylpyridine
CID 76744
(E)-methyl 2-(phenyl(pyridin-2-yl)methylene)hydrazinecarbodithioate
CID 5406315
Lopac-P-6902
CID 667440
2-Benzhydrylpyridine
CID 77250

Frequently Asked Questions

What is the IUPAC name of methyl N'-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]carbamimidothioate?
The IUPAC name of methyl N'-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]carbamimidothioate (CID 15616801) is methyl N'-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]carbamimidothioate?
The canonical SMILES for methyl N'-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]carbamimidothioate is CS/C(N)=N\CCC(c1ccc(F)cc1)c1ccccn1.
What is the InChIKey of methyl N'-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]carbamimidothioate?
The InChIKey is ADRCGRVUDBNPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3S/c1-21-16(18)20-11-9-14(15-4-2-3-10-19-15)12-5-7-13(17)8-6-12/h2-8,10,14H,9,11H2,1H3,(H2,18,20).
What are the key properties of methyl N'-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]carbamimidothioate?
methyl N'-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]carbamimidothioate has a molecular weight of 303.41 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]carbamimidothioate is sourced from PubChem (CID 15616801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).