1-[2-[(3,6-dimethylpyrazin-2-yl)methylamino]ethyl]-3-methylthiourea

C11H19N5S — CID 20557692

IUPAC1-[2-[(3,6-dimethylpyrazin-2-yl)methylamino]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCNCc1nc(C)cnc1C
InChIInChI=1S/C11H19N5S/c1-8-6-15-9(2)10(16-8)7-13-4-5-14-11(17)12-3/h6,13H,4-5,7H2,1-3H3,(H2,12,14,17)
InChIKeyMSHQGAKBCDASEH-UHFFFAOYSA-N
MW253.37 g/mol
LogP0.28
Rot. Bonds5

About 1-[2-[(3,6-dimethylpyrazin-2-yl)methylamino]ethyl]-3-methylthiourea

1-[2-[(3,6-dimethylpyrazin-2-yl)methylamino]ethyl]-3-methylthiourea (PubChem CID 20557692) has the molecular formula C11H19N5S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-[2-[(3,6-dimethylpyrazin-2-yl)methylamino]ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-[(3,6-dimethylpyrazin-2-yl)methylamino]ethyl]-3-methylthiourea
PubChem CID20557692
Molecular FormulaC11H19N5S
Molecular Weight253.37 g/mol
Exact Mass253.14
IUPAC Name1-[2-[(3,6-dimethylpyrazin-2-yl)methylamino]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCNCc1nc(C)cnc1C
InChIInChI=1S/C11H19N5S/c1-8-6-15-9(2)10(16-8)7-13-4-5-14-11(17)12-3/h6,13H,4-5,7H2,1-3H3,(H2,12,14,17)
InChIKeyMSHQGAKBCDASEH-UHFFFAOYSA-N
XLogP0.28
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,6-dimethylpyrazin-2-yl)methylamino]ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-[(3,6-dimethylpyrazin-2-yl)methylamino]ethyl]-3-methylthiourea (CID 20557692) is 1-[2-[(3,6-dimethylpyrazin-2-yl)methylamino]ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-[(3,6-dimethylpyrazin-2-yl)methylamino]ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-[(3,6-dimethylpyrazin-2-yl)methylamino]ethyl]-3-methylthiourea is CNC(=S)NCCNCc1nc(C)cnc1C.
What is the InChIKey of 1-[2-[(3,6-dimethylpyrazin-2-yl)methylamino]ethyl]-3-methylthiourea?
The InChIKey is MSHQGAKBCDASEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5S/c1-8-6-15-9(2)10(16-8)7-13-4-5-14-11(17)12-3/h6,13H,4-5,7H2,1-3H3,(H2,12,14,17).
What are the key properties of 1-[2-[(3,6-dimethylpyrazin-2-yl)methylamino]ethyl]-3-methylthiourea?
1-[2-[(3,6-dimethylpyrazin-2-yl)methylamino]ethyl]-3-methylthiourea has a molecular weight of 253.37 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,6-dimethylpyrazin-2-yl)methylamino]ethyl]-3-methylthiourea is sourced from PubChem (CID 20557692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).