N-tert-butyl-5-tributylstannylpyrazine-2-carbothioamide

C21H39N3SSn — CID 2763273

IUPACN-tert-butyl-5-tributylstannylpyrazine-2-carbothioamide
SMILESCCCC[Sn](CCCC)(CCCC)c1cnc(C(=S)NC(C)(C)C)cn1
InChIInChI=1S/C9H12N3S.3C4H9.Sn/c1-9(2,3)12-8(13)7-6-10-4-5-11-7;3*1-3-4-2;/h5-6H,1-3H3,(H,12,13);3*1,3-4H2,2H3;
InChIKeyZTHAWLNZYKARBE-UHFFFAOYSA-N
MW484.34 g/mol
LogP5.60
Rot. Bonds11

About N-tert-butyl-5-tributylstannylpyrazine-2-carbothioamide

N-tert-butyl-5-tributylstannylpyrazine-2-carbothioamide (PubChem CID 2763273) has the molecular formula C21H39N3SSn and a molecular weight of 484.34 g/mol. Its IUPAC name is N-tert-butyl-5-tributylstannylpyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-tert-butyl-5-tributylstannylpyrazine-2-carbothioamide
PubChem CID2763273
Molecular FormulaC21H39N3SSn
Molecular Weight484.34 g/mol
Exact Mass485.19
IUPAC NameN-tert-butyl-5-tributylstannylpyrazine-2-carbothioamide
SMILESCCCC[Sn](CCCC)(CCCC)c1cnc(C(=S)NC(C)(C)C)cn1
InChIInChI=1S/C9H12N3S.3C4H9.Sn/c1-9(2,3)12-8(13)7-6-10-4-5-11-7;3*1-3-4-2;/h5-6H,1-3H3,(H,12,13);3*1,3-4H2,2H3;
InChIKeyZTHAWLNZYKARBE-UHFFFAOYSA-N
XLogP5.60
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.34
LogP ≤ 55.60
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 N-tert-butyl-5-tributylstannylpyrazine-2-carbothioamide?
The IUPAC name of N-tert-butyl-5-tributylstannylpyrazine-2-carbothioamide (CID 2763273) is N-tert-butyl-5-tributylstannylpyrazine-2-carbothioamide.
What is the SMILES notation for N-tert-butyl-5-tributylstannylpyrazine-2-carbothioamide?
The canonical SMILES for N-tert-butyl-5-tributylstannylpyrazine-2-carbothioamide is CCCC[Sn](CCCC)(CCCC)c1cnc(C(=S)NC(C)(C)C)cn1.
What is the InChIKey of N-tert-butyl-5-tributylstannylpyrazine-2-carbothioamide?
The InChIKey is ZTHAWLNZYKARBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N3S.3C4H9.Sn/c1-9(2,3)12-8(13)7-6-10-4-5-11-7;3*1-3-4-2;/h5-6H,1-3H3,(H,12,13);3*1,3-4H2,2H3;.
What are the key properties of N-tert-butyl-5-tributylstannylpyrazine-2-carbothioamide?
N-tert-butyl-5-tributylstannylpyrazine-2-carbothioamide has a molecular weight of 484.34 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-tributylstannylpyrazine-2-carbothioamide is sourced from PubChem (CID 2763273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).