6-imidazol-1-yl-N-(morpholin-4-ylmethyl)pyrazine-2-carbothioamide

C13H16N6OS — CID 3002342

IUPAC6-imidazol-1-yl-N-(morpholin-4-ylmethyl)pyrazine-2-carbothioamide
SMILESS=C(NCN1CCOCC1)c1cncc(-n2ccnc2)n1
InChIInChI=1S/C13H16N6OS/c21-13(16-10-18-3-5-20-6-4-18)11-7-15-8-12(17-11)19-2-1-14-9-19/h1-2,7-9H,3-6,10H2,(H,16,21)
InChIKeyYOHKQYBAIXEFQZ-UHFFFAOYSA-N
MW304.38 g/mol
LogP0.22
Rot. Bonds4

About 6-imidazol-1-yl-N-(morpholin-4-ylmethyl)pyrazine-2-carbothioamide

6-imidazol-1-yl-N-(morpholin-4-ylmethyl)pyrazine-2-carbothioamide (PubChem CID 3002342) has the molecular formula C13H16N6OS and a molecular weight of 304.38 g/mol. Its IUPAC name is 6-imidazol-1-yl-N-(morpholin-4-ylmethyl)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name6-imidazol-1-yl-N-(morpholin-4-ylmethyl)pyrazine-2-carbothioamide
PubChem CID3002342
Molecular FormulaC13H16N6OS
Molecular Weight304.38 g/mol
Exact Mass304.11
IUPAC Name6-imidazol-1-yl-N-(morpholin-4-ylmethyl)pyrazine-2-carbothioamide
SMILESS=C(NCN1CCOCC1)c1cncc(-n2ccnc2)n1
InChIInChI=1S/C13H16N6OS/c21-13(16-10-18-3-5-20-6-4-18)11-7-15-8-12(17-11)19-2-1-14-9-19/h1-2,7-9H,3-6,10H2,(H,16,21)
InChIKeyYOHKQYBAIXEFQZ-UHFFFAOYSA-N
XLogP0.22
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 3000615
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CID 3002341
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CID 20825784
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CID 20825881
CID 20825881
CID 22335413
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CID 89197894
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CID 90286218
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CID 118684783
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CID 126745137
CID 126745137

Frequently Asked Questions

What is the IUPAC name of 6-imidazol-1-yl-N-(morpholin-4-ylmethyl)pyrazine-2-carbothioamide?
The IUPAC name of 6-imidazol-1-yl-N-(morpholin-4-ylmethyl)pyrazine-2-carbothioamide (CID 3002342) is 6-imidazol-1-yl-N-(morpholin-4-ylmethyl)pyrazine-2-carbothioamide.
What is the SMILES notation for 6-imidazol-1-yl-N-(morpholin-4-ylmethyl)pyrazine-2-carbothioamide?
The canonical SMILES for 6-imidazol-1-yl-N-(morpholin-4-ylmethyl)pyrazine-2-carbothioamide is S=C(NCN1CCOCC1)c1cncc(-n2ccnc2)n1.
What is the InChIKey of 6-imidazol-1-yl-N-(morpholin-4-ylmethyl)pyrazine-2-carbothioamide?
The InChIKey is YOHKQYBAIXEFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS/c21-13(16-10-18-3-5-20-6-4-18)11-7-15-8-12(17-11)19-2-1-14-9-19/h1-2,7-9H,3-6,10H2,(H,16,21).
What are the key properties of 6-imidazol-1-yl-N-(morpholin-4-ylmethyl)pyrazine-2-carbothioamide?
6-imidazol-1-yl-N-(morpholin-4-ylmethyl)pyrazine-2-carbothioamide has a molecular weight of 304.38 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imidazol-1-yl-N-(morpholin-4-ylmethyl)pyrazine-2-carbothioamide is sourced from PubChem (CID 3002342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).