2-[(4-chlorophenyl)methoxy]pyridine-3-carbothioamide

C13H11ClN2OS — CID 65126643

IUPAC2-[(4-chlorophenyl)methoxy]pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1OCc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2OS/c14-10-5-3-9(4-6-10)8-17-13-11(12(15)18)2-1-7-16-13/h1-7H,8H2,(H2,15,18)
InChIKeyPPWBPFRIZLPJLD-UHFFFAOYSA-N
MW278.76 g/mol
LogP2.95
Rot. Bonds4

About 2-[(4-chlorophenyl)methoxy]pyridine-3-carbothioamide

2-[(4-chlorophenyl)methoxy]pyridine-3-carbothioamide (PubChem CID 65126643) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methoxy]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methoxy]pyridine-3-carbothioamide
PubChem CID65126643
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC Name2-[(4-chlorophenyl)methoxy]pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1OCc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2OS/c14-10-5-3-9(4-6-10)8-17-13-11(12(15)18)2-1-7-16-13/h1-7H,8H2,(H2,15,18)
InChIKeyPPWBPFRIZLPJLD-UHFFFAOYSA-N
XLogP2.95
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methoxy]pyridine-3-carboximidamide;hydrochloride
CID 82240751
2-(2-methylpropoxy)pyridine-3-carbothioamide
CID 24705507
2-(4-chlorophenyl)pyridine-3-carbothioamide
CID 57370610
2-(3-chloro-4-fluorophenoxy)pyridine-3-carbothioamide
CID 63880027
3-[(4-chlorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide
CID 65126357
[3-[(4-chlorophenyl)methoxy]-2-pyridinyl] (4-chlorophenyl)methyl carbonate
CID 23196073
5-[(4-chlorophenyl)methoxy]pyridine-2-carbothioamide
CID 115488934
2-(4-chlorophenoxy)pyridine-3-carboxamide
CID 2774902
2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide
CID 103177659
2-(2-methoxyphenoxy)pyridine-3-carbothioamide
CID 24702703
4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 114323054
5-chloro-2-[(3,4-dichlorophenyl)methoxy]benzenecarbothioamide
CID 20991923

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methoxy]pyridine-3-carbothioamide?
The IUPAC name of 2-[(4-chlorophenyl)methoxy]pyridine-3-carbothioamide (CID 65126643) is 2-[(4-chlorophenyl)methoxy]pyridine-3-carbothioamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methoxy]pyridine-3-carbothioamide?
The canonical SMILES for 2-[(4-chlorophenyl)methoxy]pyridine-3-carbothioamide is NC(=S)c1cccnc1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methoxy]pyridine-3-carbothioamide?
The InChIKey is PPWBPFRIZLPJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS/c14-10-5-3-9(4-6-10)8-17-13-11(12(15)18)2-1-7-16-13/h1-7H,8H2,(H2,15,18).
What are the key properties of 2-[(4-chlorophenyl)methoxy]pyridine-3-carbothioamide?
2-[(4-chlorophenyl)methoxy]pyridine-3-carbothioamide has a molecular weight of 278.76 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methoxy]pyridine-3-carbothioamide is sourced from PubChem (CID 65126643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).