[(E)-1-(5-butylpyrazin-2-yl)ethylideneamino]thiourea

C11H17N5S — CID 71744968

IUPAC[(E)-1-(5-butylpyrazin-2-yl)ethylideneamino]thiourea
SMILESCCCCc1cnc(/C(C)=N/NC(N)=S)cn1
InChIInChI=1S/C11H17N5S/c1-3-4-5-9-6-14-10(7-13-9)8(2)15-16-11(12)17/h6-7H,3-5H2,1-2H3,(H3,12,16,17)/b15-8+
InChIKeyONJQDLNQGYPPDX-OVCLIPMQSA-N
MW251.36 g/mol
LogP1.38
Rot. Bonds5

About [(E)-1-(5-butylpyrazin-2-yl)ethylideneamino]thiourea

[(E)-1-(5-butylpyrazin-2-yl)ethylideneamino]thiourea (PubChem CID 71744968) has the molecular formula C11H17N5S and a molecular weight of 251.36 g/mol. Its IUPAC name is [(E)-1-(5-butylpyrazin-2-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(5-butylpyrazin-2-yl)ethylideneamino]thiourea
PubChem CID71744968
Molecular FormulaC11H17N5S
Molecular Weight251.36 g/mol
Exact Mass251.12
IUPAC Name[(E)-1-(5-butylpyrazin-2-yl)ethylideneamino]thiourea
SMILESCCCCc1cnc(/C(C)=N/NC(N)=S)cn1
InChIInChI=1S/C11H17N5S/c1-3-4-5-9-6-14-10(7-13-9)8(2)15-16-11(12)17/h6-7H,3-5H2,1-2H3,(H3,12,16,17)/b15-8+
InChIKeyONJQDLNQGYPPDX-OVCLIPMQSA-N
XLogP1.38
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(5-butylpyrazin-2-yl)ethylideneamino]thiourea?
The IUPAC name of [(E)-1-(5-butylpyrazin-2-yl)ethylideneamino]thiourea (CID 71744968) is [(E)-1-(5-butylpyrazin-2-yl)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(5-butylpyrazin-2-yl)ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-(5-butylpyrazin-2-yl)ethylideneamino]thiourea is CCCCc1cnc(/C(C)=N/NC(N)=S)cn1.
What is the InChIKey of [(E)-1-(5-butylpyrazin-2-yl)ethylideneamino]thiourea?
The InChIKey is ONJQDLNQGYPPDX-OVCLIPMQSA-N. The full InChI is InChI=1S/C11H17N5S/c1-3-4-5-9-6-14-10(7-13-9)8(2)15-16-11(12)17/h6-7H,3-5H2,1-2H3,(H3,12,16,17)/b15-8+.
What are the key properties of [(E)-1-(5-butylpyrazin-2-yl)ethylideneamino]thiourea?
[(E)-1-(5-butylpyrazin-2-yl)ethylideneamino]thiourea has a molecular weight of 251.36 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(5-butylpyrazin-2-yl)ethylideneamino]thiourea is sourced from PubChem (CID 71744968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).