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

C20H17ClN4O2S — CID 127042365

IUPAC6-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1ccc(Oc2cccc(NC(=S)Nc3ccc(Cl)cc3)c2)nc1
InChIInChI=1S/C20H17ClN4O2S/c1-22-19(26)13-5-10-18(23-12-13)27-17-4-2-3-16(11-17)25-20(28)24-15-8-6-14(21)7-9-15/h2-12H,1H3,(H,22,26)(H2,24,25,28)
InChIKeyWVXYNJPMXWEAOR-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.70
Rot. Bonds5

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

6-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide (PubChem CID 127042365) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is 6-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide
PubChem CID127042365
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name6-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1ccc(Oc2cccc(NC(=S)Nc3ccc(Cl)cc3)c2)nc1
InChIInChI=1S/C20H17ClN4O2S/c1-22-19(26)13-5-10-18(23-12-13)27-17-4-2-3-16(11-17)25-20(28)24-15-8-6-14(21)7-9-15/h2-12H,1H3,(H,22,26)(H2,24,25,28)
InChIKeyWVXYNJPMXWEAOR-UHFFFAOYSA-N
XLogP4.70
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.70
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

8-(3-Aminophenyloxy)methyl-2-chloro-5,11-dihydro-11-ethyl-5-methyl-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
CID 470687
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
N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]pyridine-3-carboxamide
CID 25096837
4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclopropylpyridine-2-carboxamide
CID 71451389
4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide
CID 71456721
4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-ethylpyridine-2-carboxamide
CID 71460415
4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 60150680
N-butyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
CID 70683755
N-benzyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
CID 70694269
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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide (CID 127042365) is 6-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide is CNC(=O)c1ccc(Oc2cccc(NC(=S)Nc3ccc(Cl)cc3)c2)nc1.
What is the InChIKey of 6-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide?
The InChIKey is WVXYNJPMXWEAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-22-19(26)13-5-10-18(23-12-13)27-17-4-2-3-16(11-17)25-20(28)24-15-8-6-14(21)7-9-15/h2-12H,1H3,(H,22,26)(H2,24,25,28).
What are the key properties of 6-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide?
6-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-chlorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 127042365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).