6-[3-[(3-chloro-4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide

C20H16ClFN4O2S — CID 127040082

IUPAC6-[3-[(3-chloro-4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1ccc(Oc2cccc(NC(=S)Nc3ccc(F)c(Cl)c3)c2)nc1
InChIInChI=1S/C20H16ClFN4O2S/c1-23-19(27)12-5-8-18(24-11-12)28-15-4-2-3-13(9-15)25-20(29)26-14-6-7-17(22)16(21)10-14/h2-11H,1H3,(H,23,27)(H2,25,26,29)
InChIKeyLYSYFFPZEHOVTI-UHFFFAOYSA-N
MW430.89 g/mol
LogP4.83
Rot. Bonds5

About 6-[3-[(3-chloro-4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide

6-[3-[(3-chloro-4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide (PubChem CID 127040082) has the molecular formula C20H16ClFN4O2S and a molecular weight of 430.89 g/mol. Its IUPAC name is 6-[3-[(3-chloro-4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-[(3-chloro-4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide
PubChem CID127040082
Molecular FormulaC20H16ClFN4O2S
Molecular Weight430.89 g/mol
Exact Mass430.07
IUPAC Name6-[3-[(3-chloro-4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1ccc(Oc2cccc(NC(=S)Nc3ccc(F)c(Cl)c3)c2)nc1
InChIInChI=1S/C20H16ClFN4O2S/c1-23-19(27)12-5-8-18(24-11-12)28-15-4-2-3-13(9-15)25-20(29)26-14-6-7-17(22)16(21)10-14/h2-11H,1H3,(H,23,27)(H2,25,26,29)
InChIKeyLYSYFFPZEHOVTI-UHFFFAOYSA-N
XLogP4.83
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide
CID 23728875
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]urea
CID 127044261
1-(3-Methoxy-phenyl)-3-(pyridine-3-carbonyl)-thiourea
CID 776880
4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-ethylpyridine-2-carboxamide
CID 71460415
N-benzyl-4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
CID 71454937
4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide
CID 71456718
4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 71456720
4-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 71462099
6-[3-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide
CID 127038451
6-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide
CID 127040081
6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide
CID 127042364
6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide
CID 127042367

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3-chloro-4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[3-[(3-chloro-4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide (CID 127040082) is 6-[3-[(3-chloro-4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[3-[(3-chloro-4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[3-[(3-chloro-4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide is CNC(=O)c1ccc(Oc2cccc(NC(=S)Nc3ccc(F)c(Cl)c3)c2)nc1.
What is the InChIKey of 6-[3-[(3-chloro-4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide?
The InChIKey is LYSYFFPZEHOVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2S/c1-23-19(27)12-5-8-18(24-11-12)28-15-4-2-3-13(9-15)25-20(29)26-14-6-7-17(22)16(21)10-14/h2-11H,1H3,(H,23,27)(H2,25,26,29).
What are the key properties of 6-[3-[(3-chloro-4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide?
6-[3-[(3-chloro-4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide has a molecular weight of 430.89 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(3-chloro-4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 127040082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).