4-[3-amino-4-[(4-chloro-3-methylphenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide

C21H20ClN5O2S — CID 89041396

IUPAC4-[3-amino-4-[(4-chloro-3-methylphenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=S)Nc3ccc(Cl)c(C)c3)c(N)c2)ccn1
InChIInChI=1S/C21H20ClN5O2S/c1-12-9-13(3-5-16(12)22)26-21(30)27-18-6-4-14(10-17(18)23)29-15-7-8-25-19(11-15)20(28)24-2/h3-11H,23H2,1-2H3,(H,24,28)(H2,26,27,30)
InChIKeyTWIQKNUZRLIEIT-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.59
Rot. Bonds5

About 4-[3-amino-4-[(4-chloro-3-methylphenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[3-amino-4-[(4-chloro-3-methylphenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 89041396) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is 4-[3-amino-4-[(4-chloro-3-methylphenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-amino-4-[(4-chloro-3-methylphenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID89041396
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC Name4-[3-amino-4-[(4-chloro-3-methylphenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=S)Nc3ccc(Cl)c(C)c3)c(N)c2)ccn1
InChIInChI=1S/C21H20ClN5O2S/c1-12-9-13(3-5-16(12)22)26-21(30)27-18-6-4-14(10-17(18)23)29-15-7-8-25-19(11-15)20(28)24-2/h3-11H,23H2,1-2H3,(H,24,28)(H2,26,27,30)
InChIKeyTWIQKNUZRLIEIT-UHFFFAOYSA-N
XLogP4.59
TPSA101.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(4-chloro-3-methylphenyl)carbamothioylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 159662523
N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
CID 141473965
4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 46842980
4-(4-amino-3-methylphenoxy)-N-methylpyridine-2-carboxamide;hydrochloride
CID 66746840
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid
CID 71496641
methyl 4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate
CID 71248936
ethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate
CID 46843010
4-[4-[(4-chloro-3-propan-2-ylphenyl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 155808888
4-(4-chlorophenyl)-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyridine-2-carboxamide
CID 141417735
4-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 155813764
N'-(3,4-dichlorophenyl)-N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]propanediamide
CID 58968827
ethyl N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 138110037

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-[(4-chloro-3-methylphenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[3-amino-4-[(4-chloro-3-methylphenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 89041396) is 4-[3-amino-4-[(4-chloro-3-methylphenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-amino-4-[(4-chloro-3-methylphenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-amino-4-[(4-chloro-3-methylphenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=S)Nc3ccc(Cl)c(C)c3)c(N)c2)ccn1.
What is the InChIKey of 4-[3-amino-4-[(4-chloro-3-methylphenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is TWIQKNUZRLIEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-12-9-13(3-5-16(12)22)26-21(30)27-18-6-4-14(10-17(18)23)29-15-7-8-25-19(11-15)20(28)24-2/h3-11H,23H2,1-2H3,(H,24,28)(H2,26,27,30).
What are the key properties of 4-[3-amino-4-[(4-chloro-3-methylphenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[3-amino-4-[(4-chloro-3-methylphenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 441.94 g/mol, XLogP of 4.59, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-[(4-chloro-3-methylphenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 89041396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).