4-chloro-2-[(6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide

C14H13ClN2OS — CID 114323098

IUPAC4-chloro-2-[(6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide
SMILESCc1cccc(COc2cc(Cl)ccc2C(N)=S)n1
InChIInChI=1S/C14H13ClN2OS/c1-9-3-2-4-11(17-9)8-18-13-7-10(15)5-6-12(13)14(16)19/h2-7H,8H2,1H3,(H2,16,19)
InChIKeySQXWVELMZUXIFC-UHFFFAOYSA-N
MW292.79 g/mol
LogP3.26
Rot. Bonds4

About 4-chloro-2-[(6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide

4-chloro-2-[(6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide (PubChem CID 114323098) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 4-chloro-2-[(6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[(6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide
PubChem CID114323098
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name4-chloro-2-[(6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide
SMILESCc1cccc(COc2cc(Cl)ccc2C(N)=S)n1
InChIInChI=1S/C14H13ClN2OS/c1-9-3-2-4-11(17-9)8-18-13-7-10(15)5-6-12(13)14(16)19/h2-7H,8H2,1H3,(H2,16,19)
InChIKeySQXWVELMZUXIFC-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-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 114323054
2-[[4-chloro-2-(chloromethyl)phenoxy]methyl]-6-methylpyridine
CID 79261295
4-chloro-2-[(3-methoxyphenyl)methoxy]benzenecarbothioamide
CID 63093520
4-chloro-2-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 63094363
4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide
CID 114323062
1-[4-methyl-2-[(6-methyl-2-pyridinyl)methoxy]phenyl]ethanone
CID 79267704
4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 113277368
2-chloro-6-[(5-chloro-2-methylphenoxy)methyl]pyridine
CID 79243153
4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 63094186
4-chloro-2-(4-methylphenoxy)benzenecarbothioamide
CID 63092156
3,5-dichloro-4-[(6-methyl-2-pyridinyl)methoxy]phenol
CID 18504624
4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide
CID 63518061

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[(6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide (CID 114323098) is 4-chloro-2-[(6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[(6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[(6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide is Cc1cccc(COc2cc(Cl)ccc2C(N)=S)n1.
What is the InChIKey of 4-chloro-2-[(6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide?
The InChIKey is SQXWVELMZUXIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-9-3-2-4-11(17-9)8-18-13-7-10(15)5-6-12(13)14(16)19/h2-7H,8H2,1H3,(H2,16,19).
What are the key properties of 4-chloro-2-[(6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide?
4-chloro-2-[(6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide 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-chloro-2-[(6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 114323098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).