3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide

C17H20N2OS — CID 62895645

IUPAC3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide
SMILESCC(C)(C)c1ccc(OCc2cccnc2C(N)=S)cc1
InChIInChI=1S/C17H20N2OS/c1-17(2,3)13-6-8-14(9-7-13)20-11-12-5-4-10-19-15(12)16(18)21/h4-10H,11H2,1-3H3,(H2,18,21)
InChIKeySNUUNCUKTYPTDT-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.59
Rot. Bonds4

About 3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide

3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide (PubChem CID 62895645) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide
PubChem CID62895645
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide
SMILESCC(C)(C)c1ccc(OCc2cccnc2C(N)=S)cc1
InChIInChI=1S/C17H20N2OS/c1-17(2,3)13-6-8-14(9-7-13)20-11-12-5-4-10-19-15(12)16(18)21/h4-10H,11H2,1-3H3,(H2,18,21)
InChIKeySNUUNCUKTYPTDT-UHFFFAOYSA-N
XLogP3.59
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide (CID 62895645) is 3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide is CC(C)(C)c1ccc(OCc2cccnc2C(N)=S)cc1.
What is the InChIKey of 3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide?
The InChIKey is SNUUNCUKTYPTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-17(2,3)13-6-8-14(9-7-13)20-11-12-5-4-10-19-15(12)16(18)21/h4-10H,11H2,1-3H3,(H2,18,21).
What are the key properties of 3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide?
3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide has a molecular weight of 300.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 62895645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).