N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide

C21H20N4O2S — CID 141473965

IUPACN-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=S)Nc3ccc(C)cc3)cc2)ccn1
InChIInChI=1S/C21H20N4O2S/c1-14-3-5-15(6-4-14)24-21(28)25-16-7-9-17(10-8-16)27-18-11-12-23-19(13-18)20(26)22-2/h3-13H,1-2H3,(H,22,26)(H2,24,25,28)
InChIKeyBLFYZMMWYZNCNR-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.35
Rot. Bonds5

About N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide

N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide (PubChem CID 141473965) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
PubChem CID141473965
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=S)Nc3ccc(C)cc3)cc2)ccn1
InChIInChI=1S/C21H20N4O2S/c1-14-3-5-15(6-4-14)24-21(28)25-16-7-9-17(10-8-16)27-18-11-12-23-19(13-18)20(26)22-2/h3-13H,1-2H3,(H,22,26)(H2,24,25,28)
InChIKeyBLFYZMMWYZNCNR-UHFFFAOYSA-N
XLogP4.35
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.35
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

4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 46842980
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
ethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate
CID 46843010
ethyl N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 138110037
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid
CID 71496641
4-(4-chlorophenyl)-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyridine-2-carboxamide
CID 141417735
N-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 56931255
4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 159662523
4-[3-amino-4-[(4-chloro-3-methylphenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 89041396
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
4-[4-[(3-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 131953290
4-[4-[(3-chlorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 118002051

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide (CID 141473965) is N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=S)Nc3ccc(C)cc3)cc2)ccn1.
What is the InChIKey of N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide?
The InChIKey is BLFYZMMWYZNCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-14-3-5-15(6-4-14)24-21(28)25-16-7-9-17(10-8-16)27-18-11-12-23-19(13-18)20(26)22-2/h3-13H,1-2H3,(H,22,26)(H2,24,25,28).
What are the key properties of N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide?
N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 141473965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).