4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide

C17H20N2OS — CID 63882322

IUPAC4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide
SMILESCc1ccc(C(C)C)c(OCc2ccnc(C(N)=S)c2)c1
InChIInChI=1S/C17H20N2OS/c1-11(2)14-5-4-12(3)8-16(14)20-10-13-6-7-19-15(9-13)17(18)21/h4-9,11H,10H2,1-3H3,(H2,18,21)
InChIKeyCAUZTLSBBFCVRC-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.73
Rot. Bonds5

About 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide

4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide (PubChem CID 63882322) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide
PubChem CID63882322
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide
SMILESCc1ccc(C(C)C)c(OCc2ccnc(C(N)=S)c2)c1
InChIInChI=1S/C17H20N2OS/c1-11(2)14-5-4-12(3)8-16(14)20-10-13-6-7-19-15(9-13)17(18)21/h4-9,11H,10H2,1-3H3,(H2,18,21)
InChIKeyCAUZTLSBBFCVRC-UHFFFAOYSA-N
XLogP3.73
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.73
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-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 63883293
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carbothioamide
CID 82516151
[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 22688691
2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548433
4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 102981850
[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methanol
CID 115969368
4-[[2-[(1S)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 78953385
4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 63888861
4-(naphthalen-2-yloxymethyl)pyridine-2-carbothioamide
CID 63883286
4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide
CID 63881141
4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide
CID 63880550
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide (CID 63882322) is 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide is Cc1ccc(C(C)C)c(OCc2ccnc(C(N)=S)c2)c1.
What is the InChIKey of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide?
The InChIKey is CAUZTLSBBFCVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-11(2)14-5-4-12(3)8-16(14)20-10-13-6-7-19-15(9-13)17(18)21/h4-9,11H,10H2,1-3H3,(H2,18,21).
What are the key properties of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide?
4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide has a molecular weight of 300.43 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63882322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).