N-[1-(4-tert-butylphenoxy)ethyl]pyrazine-2-carbothioamide

C17H21N3OS — CID 88648945

IUPACN-[1-(4-tert-butylphenoxy)ethyl]pyrazine-2-carbothioamide
SMILESCC(NC(=S)c1cnccn1)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H21N3OS/c1-12(20-16(22)15-11-18-9-10-19-15)21-14-7-5-13(6-8-14)17(2,3)4/h5-12H,1-4H3,(H,20,22)
InChIKeyGGZKMMQLYPNQAZ-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.46
Rot. Bonds4

About N-[1-(4-tert-butylphenoxy)ethyl]pyrazine-2-carbothioamide

N-[1-(4-tert-butylphenoxy)ethyl]pyrazine-2-carbothioamide (PubChem CID 88648945) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenoxy)ethyl]pyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenoxy)ethyl]pyrazine-2-carbothioamide
PubChem CID88648945
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC NameN-[1-(4-tert-butylphenoxy)ethyl]pyrazine-2-carbothioamide
SMILESCC(NC(=S)c1cnccn1)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H21N3OS/c1-12(20-16(22)15-11-18-9-10-19-15)21-14-7-5-13(6-8-14)17(2,3)4/h5-12H,1-4H3,(H,20,22)
InChIKeyGGZKMMQLYPNQAZ-UHFFFAOYSA-N
XLogP3.46
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenoxy)ethyl]pyrazine-2-carbothioamide?
The IUPAC name of N-[1-(4-tert-butylphenoxy)ethyl]pyrazine-2-carbothioamide (CID 88648945) is N-[1-(4-tert-butylphenoxy)ethyl]pyrazine-2-carbothioamide.
What is the SMILES notation for N-[1-(4-tert-butylphenoxy)ethyl]pyrazine-2-carbothioamide?
The canonical SMILES for N-[1-(4-tert-butylphenoxy)ethyl]pyrazine-2-carbothioamide is CC(NC(=S)c1cnccn1)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenoxy)ethyl]pyrazine-2-carbothioamide?
The InChIKey is GGZKMMQLYPNQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-12(20-16(22)15-11-18-9-10-19-15)21-14-7-5-13(6-8-14)17(2,3)4/h5-12H,1-4H3,(H,20,22).
What are the key properties of N-[1-(4-tert-butylphenoxy)ethyl]pyrazine-2-carbothioamide?
N-[1-(4-tert-butylphenoxy)ethyl]pyrazine-2-carbothioamide has a molecular weight of 315.44 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenoxy)ethyl]pyrazine-2-carbothioamide is sourced from PubChem (CID 88648945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).