N-[2-(4-chloro-2-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide

C16H16ClN3O2S — CID 2286504

IUPACN-[2-(4-chloro-2-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)ccc1OCCNC(=S)NC(=O)c1cccnc1
InChIInChI=1S/C16H16ClN3O2S/c1-11-9-13(17)4-5-14(11)22-8-7-19-16(23)20-15(21)12-3-2-6-18-10-12/h2-6,9-10H,7-8H2,1H3,(H2,19,20,21,23)
InChIKeyGUWKGIOTRJNXFH-UHFFFAOYSA-N
MW349.84 g/mol
LogP2.73
Rot. Bonds5

About N-[2-(4-chloro-2-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide

N-[2-(4-chloro-2-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide (PubChem CID 2286504) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is N-[2-(4-chloro-2-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chloro-2-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide
PubChem CID2286504
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC NameN-[2-(4-chloro-2-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)ccc1OCCNC(=S)NC(=O)c1cccnc1
InChIInChI=1S/C16H16ClN3O2S/c1-11-9-13(17)4-5-14(11)22-8-7-19-16(23)20-15(21)12-3-2-6-18-10-12/h2-6,9-10H,7-8H2,1H3,(H2,19,20,21,23)
InChIKeyGUWKGIOTRJNXFH-UHFFFAOYSA-N
XLogP2.73
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[2-(4-chloro-2-methylphenoxy)ethyl]pyridine-3-carboxamide
CID 2277112
N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide
CID 134087190
N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-methoxybenzamide
CID 113102585
4-(4-chloro-2-methylphenoxy)-N-[(Z)-1-pyridin-3-ylethylideneamino]butanamide
CID 6028022
N-[2-(3-chlorophenoxy)ethyl]pyridine-3-carboxamide
CID 113099430
N-[2-(4-chloro-2-methylphenoxy)ethyl]-2,6-dimethoxybenzamide
CID 113102587
1-(4-chloro-2-methylphenyl)-3-(pyridine-3-carbonylamino)thiourea
CID 1490574
N-[2-(4-chloro-2-methylphenoxy)ethyl]-2H-triazole-4-carboxamide
CID 166293497
(4-chloro-2-methylphenyl) 3-(pyridine-3-carbonylamino)benzoate
CID 39995278
2-chloro-N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide
CID 134095574
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953177
N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]pyridine-3-carboxamide
CID 7303331

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(4-chloro-2-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide (CID 2286504) is N-[2-(4-chloro-2-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chloro-2-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(4-chloro-2-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide is Cc1cc(Cl)ccc1OCCNC(=S)NC(=O)c1cccnc1.
What is the InChIKey of N-[2-(4-chloro-2-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide?
The InChIKey is GUWKGIOTRJNXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-11-9-13(17)4-5-14(11)22-8-7-19-16(23)20-15(21)12-3-2-6-18-10-12/h2-6,9-10H,7-8H2,1H3,(H2,19,20,21,23).
What are the key properties of N-[2-(4-chloro-2-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide?
N-[2-(4-chloro-2-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide has a molecular weight of 349.84 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-methylphenoxy)ethylcarbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 2286504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).