5-[(4-chlorophenyl)methoxy]pyridine-2-carbothioamide

C13H11ClN2OS — CID 115488934

IUPAC5-[(4-chlorophenyl)methoxy]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(OCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C13H11ClN2OS/c14-10-3-1-9(2-4-10)8-17-11-5-6-12(13(15)18)16-7-11/h1-7H,8H2,(H2,15,18)
InChIKeyVSTFOVVSNDKDOK-UHFFFAOYSA-N
MW278.76 g/mol
LogP2.95
Rot. Bonds4

About 5-[(4-chlorophenyl)methoxy]pyridine-2-carbothioamide

5-[(4-chlorophenyl)methoxy]pyridine-2-carbothioamide (PubChem CID 115488934) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methoxy]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methoxy]pyridine-2-carbothioamide
PubChem CID115488934
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC Name5-[(4-chlorophenyl)methoxy]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(OCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C13H11ClN2OS/c14-10-3-1-9(2-4-10)8-17-11-5-6-12(13(15)18)16-7-11/h1-7H,8H2,(H2,15,18)
InChIKeyVSTFOVVSNDKDOK-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

5-[(4-chlorophenyl)methoxy]-2-fluoropyridine
CID 115282951
2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyridine
CID 79800294
5-(2,4-dichlorophenoxy)pyridine-2-carbothioamide
CID 115488843
5-(3-methoxypropoxy)pyridine-2-carbothioamide
CID 115488901
5-(4-chloro-2-methylphenoxy)pyridine-2-carbothioamide
CID 113321034
4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide
CID 43621951
5-(2-chlorophenoxy)pyridine-2-carbothioamide
CID 113321027
2-[(4-chlorophenyl)methoxy]pyridine-3-carbothioamide
CID 65126643
4-[(4-chlorophenyl)methoxy]benzene-1,2-diol
CID 139941742
5-[(4-chloro-3-fluorophenyl)methoxy]pyridine-2-carboxylic acid
CID 107881627
5-[2-(3-methoxypropoxy)ethoxy]pyridine-2-carbothioamide
CID 103177661
5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide
CID 62494579

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methoxy]pyridine-2-carbothioamide?
The IUPAC name of 5-[(4-chlorophenyl)methoxy]pyridine-2-carbothioamide (CID 115488934) is 5-[(4-chlorophenyl)methoxy]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(4-chlorophenyl)methoxy]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(4-chlorophenyl)methoxy]pyridine-2-carbothioamide is NC(=S)c1ccc(OCc2ccc(Cl)cc2)cn1.
What is the InChIKey of 5-[(4-chlorophenyl)methoxy]pyridine-2-carbothioamide?
The InChIKey is VSTFOVVSNDKDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS/c14-10-3-1-9(2-4-10)8-17-11-5-6-12(13(15)18)16-7-11/h1-7H,8H2,(H2,15,18).
What are the key properties of 5-[(4-chlorophenyl)methoxy]pyridine-2-carbothioamide?
5-[(4-chlorophenyl)methoxy]pyridine-2-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 5-[(4-chlorophenyl)methoxy]pyridine-2-carbothioamide is sourced from PubChem (CID 115488934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).