methyl N-[4-(3-chloro-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-N'-(4-fluorophenyl)carbamimidothioate

C19H19ClF2N4OS — CID 136592617

IUPACmethyl N-[4-(3-chloro-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-N'-(4-fluorophenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(F)cc1)NC(=O)N1CCC(F)(c2ncccc2Cl)CC1
InChIInChI=1S/C19H19ClF2N4OS/c1-28-17(24-14-6-4-13(21)5-7-14)25-18(27)26-11-8-19(22,9-12-26)16-15(20)3-2-10-23-16/h2-7,10H,8-9,11-12H2,1H3,(H,24,25,27)
InChIKeyDILKVMQQYISREI-UHFFFAOYSA-N
MW424.90 g/mol
LogP4.89
Rot. Bonds2

About methyl N-[4-(3-chloro-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-N'-(4-fluorophenyl)carbamimidothioate

methyl N-[4-(3-chloro-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-N'-(4-fluorophenyl)carbamimidothioate (PubChem CID 136592617) has the molecular formula C19H19ClF2N4OS and a molecular weight of 424.90 g/mol. Its IUPAC name is methyl N-[4-(3-chloro-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-N'-(4-fluorophenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-[4-(3-chloro-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-N'-(4-fluorophenyl)carbamimidothioate
PubChem CID136592617
Molecular FormulaC19H19ClF2N4OS
Molecular Weight424.90 g/mol
Exact Mass424.09
IUPAC Namemethyl N-[4-(3-chloro-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-N'-(4-fluorophenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(F)cc1)NC(=O)N1CCC(F)(c2ncccc2Cl)CC1
InChIInChI=1S/C19H19ClF2N4OS/c1-28-17(24-14-6-4-13(21)5-7-14)25-18(27)26-11-8-19(22,9-12-26)16-15(20)3-2-10-23-16/h2-7,10H,8-9,11-12H2,1H3,(H,24,25,27)
InChIKeyDILKVMQQYISREI-UHFFFAOYSA-N
XLogP4.89
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.90
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-[4-(3-chloro-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-N'-(4-fluorophenyl)carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-chloro-2-pyridinyl)-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide;methane
CID 161177971
4-(3-chloro-2-pyridinyl)-4-fluoro-N-[4-(trifluoromethylsulfonyl)phenyl]piperidine-1-carboxamide
CID 71165123
4-fluoro-4-(3-methyl-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperidine-1-carboxamide;1-isocyanato-4-propan-2-ylbenzene
CID 87885440
4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 11349537
N-(4-cyanophenyl)-4-fluoro-4-(3-methyl-2-pyridinyl)piperidine-1-carboxamide
CID 11461873
4-fluoro-4-(3-fluoro-2-pyridinyl)-N-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;methane
CID 159531960
N-(3-chloro-2-pyridinyl)pyrrolidine-1-carboxamide
CID 103886210
3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-pyridinyl]methyl]-2-methylbenzamide
CID 57499786
4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide
CID 90380928
1-(3-chloro-2-pyridinyl)cyclopropan-1-ol
CID 174048880
4-methyl-1-[(2-methyl-3-pyridinyl)carbamoyl]piperidine-4-carboxylic acid
CID 79043834
4-(3-chloro-2-pyridinyl)-4-fluoro-6-methyl-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
CID 42597431

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(3-chloro-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-N'-(4-fluorophenyl)carbamimidothioate?
The IUPAC name of methyl N-[4-(3-chloro-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-N'-(4-fluorophenyl)carbamimidothioate (CID 136592617) is methyl N-[4-(3-chloro-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-N'-(4-fluorophenyl)carbamimidothioate.
What is the SMILES notation for methyl N-[4-(3-chloro-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-N'-(4-fluorophenyl)carbamimidothioate?
The canonical SMILES for methyl N-[4-(3-chloro-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-N'-(4-fluorophenyl)carbamimidothioate is CS/C(=N\c1ccc(F)cc1)NC(=O)N1CCC(F)(c2ncccc2Cl)CC1.
What is the InChIKey of methyl N-[4-(3-chloro-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-N'-(4-fluorophenyl)carbamimidothioate?
The InChIKey is DILKVMQQYISREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N4OS/c1-28-17(24-14-6-4-13(21)5-7-14)25-18(27)26-11-8-19(22,9-12-26)16-15(20)3-2-10-23-16/h2-7,10H,8-9,11-12H2,1H3,(H,24,25,27).
What are the key properties of methyl N-[4-(3-chloro-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-N'-(4-fluorophenyl)carbamimidothioate?
methyl N-[4-(3-chloro-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-N'-(4-fluorophenyl)carbamimidothioate has a molecular weight of 424.90 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(3-chloro-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-N'-(4-fluorophenyl)carbamimidothioate is sourced from PubChem (CID 136592617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).