2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide

C13H11ClN2OS — CID 64600403

IUPAC2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(Oc2cncc(Cl)c2)c1
InChIInChI=1S/C13H11ClN2OS/c1-8-2-3-11(13(15)18)12(4-8)17-10-5-9(14)6-16-7-10/h2-7H,1H3,(H2,15,18)
InChIKeyRZGBTEMKMZJZSC-UHFFFAOYSA-N
MW278.76 g/mol
LogP3.47
Rot. Bonds3

About 2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide

2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide (PubChem CID 64600403) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is 2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide
PubChem CID64600403
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC Name2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(Oc2cncc(Cl)c2)c1
InChIInChI=1S/C13H11ClN2OS/c1-8-2-3-11(13(15)18)12(4-8)17-10-5-9(14)6-16-7-10/h2-7H,1H3,(H2,15,18)
InChIKeyRZGBTEMKMZJZSC-UHFFFAOYSA-N
XLogP3.47
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.47
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-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarboximidamide
CID 64601574
3-chloro-5-(2-chloro-4-methylphenoxy)pyridine
CID 143108341
2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide
CID 55224434
4-chloro-2-(4-methylphenoxy)benzenecarbothioamide
CID 63092156
4-methyl-2-(3-methylphenoxy)benzenecarbothioamide
CID 62301443
4-chloro-2-(2-fluoro-5-methylphenoxy)benzenecarbothioamide
CID 64856176
4-chloro-2-(2-chloro-5-methylphenoxy)benzenecarbothioamide
CID 63520175
2-(3,4-dimethylphenoxy)-4-methylbenzenecarbothioamide
CID 62301441
2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide
CID 107658141
4-methyl-2-naphthalen-2-yloxybenzenecarbothioamide
CID 63519289
2-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide
CID 79520433
2-chloro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide
CID 63518585

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide?
The IUPAC name of 2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide (CID 64600403) is 2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)c(Oc2cncc(Cl)c2)c1.
What is the InChIKey of 2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide?
The InChIKey is RZGBTEMKMZJZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS/c1-8-2-3-11(13(15)18)12(4-8)17-10-5-9(14)6-16-7-10/h2-7H,1H3,(H2,15,18).
What are the key properties of 2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide?
2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide has a molecular weight of 278.76 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide is sourced from PubChem (CID 64600403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).