4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide

C14H13ClN2OS — CID 63883293

IUPAC4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide
SMILESCc1ccc(Cl)c(OCc2ccnc(C(N)=S)c2)c1
InChIInChI=1S/C14H13ClN2OS/c1-9-2-3-11(15)13(6-9)18-8-10-4-5-17-12(7-10)14(16)19/h2-7H,8H2,1H3,(H2,16,19)
InChIKeyWYIJUBRDQXRJBZ-UHFFFAOYSA-N
MW292.79 g/mol
LogP3.26
Rot. Bonds4

About 4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide

4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide (PubChem CID 63883293) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide
PubChem CID63883293
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide
SMILESCc1ccc(Cl)c(OCc2ccnc(C(N)=S)c2)c1
InChIInChI=1S/C14H13ClN2OS/c1-9-2-3-11(15)13(6-9)18-8-10-4-5-17-12(7-10)14(16)19/h2-7H,8H2,1H3,(H2,16,19)
InChIKeyWYIJUBRDQXRJBZ-UHFFFAOYSA-N
XLogP3.26
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 53.26
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

4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide
CID 63882322
4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide
CID 63880550
4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 102981850
4-[(2-chloro-5-methylphenoxy)methyl]-N-ethylpyridin-2-amine
CID 62466198
4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide
CID 63881141
4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide
CID 63880755
4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide
CID 103044812
2-chloro-5-[(2-chloro-5-methylphenoxy)methyl]pyridine
CID 43245470
[4-[(2,5-dichlorophenoxy)methyl]-2-pyridinyl]methanamine
CID 63881091
3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116075
4-[(2-chloro-4-methylphenoxy)methyl]pyridine
CID 59391367
4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide
CID 63881318

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide (CID 63883293) is 4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide is Cc1ccc(Cl)c(OCc2ccnc(C(N)=S)c2)c1.
What is the InChIKey of 4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide?
The InChIKey is WYIJUBRDQXRJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-9-2-3-11(15)13(6-9)18-8-10-4-5-17-12(7-10)14(16)19/h2-7H,8H2,1H3,(H2,16,19).
What are the key properties of 4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide?
4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide has a molecular weight of 292.79 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63883293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).