1-butyl-3-[(5-methylpyrazin-2-yl)methyl]thiourea

C11H18N4S — CID 116508365

IUPAC1-butyl-3-[(5-methylpyrazin-2-yl)methyl]thiourea
SMILESCCCCNC(=S)NCc1cnc(C)cn1
InChIInChI=1S/C11H18N4S/c1-3-4-5-12-11(16)15-8-10-7-13-9(2)6-14-10/h6-7H,3-5,8H2,1-2H3,(H2,12,15,16)
InChIKeyCBGAIKGOKWABQX-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.55
Rot. Bonds5

About 1-butyl-3-[(5-methylpyrazin-2-yl)methyl]thiourea

1-butyl-3-[(5-methylpyrazin-2-yl)methyl]thiourea (PubChem CID 116508365) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-butyl-3-[(5-methylpyrazin-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(5-methylpyrazin-2-yl)methyl]thiourea
PubChem CID116508365
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name1-butyl-3-[(5-methylpyrazin-2-yl)methyl]thiourea
SMILESCCCCNC(=S)NCc1cnc(C)cn1
InChIInChI=1S/C11H18N4S/c1-3-4-5-12-11(16)15-8-10-7-13-9(2)6-14-10/h6-7H,3-5,8H2,1-2H3,(H2,12,15,16)
InChIKeyCBGAIKGOKWABQX-UHFFFAOYSA-N
XLogP1.55
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(5-methylpyrazin-2-yl)methylcarbamothioyl]benzamide
CID 3783898
(5-methylpyrazin-2-yl)methylurea
CID 62845946
2-butyl-5-methylpyrazine
CID 6428803
5-[(5-methylpyrazin-2-yl)methylamino]pentan-1-ol
CID 62848095
1-[(5-methylpyrazin-2-yl)methyl]-3-(2-phenylphenyl)thiourea
CID 3687140
N-[(5-methylpyrazin-2-yl)methyl]hexan-2-amine
CID 62847900
1-butyl-3-[(1-methylimidazol-2-yl)methyl]thiourea
CID 116508535
1-butyl-3-[[1-[6-[4-[(butylcarbamothioylamino)methyl]triazol-1-yl]-2-pyridinyl]triazol-4-yl]methyl]thiourea
CID 102495465
2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]ethanamine
CID 80695023
N-[(5-methylpyrazin-2-yl)methyl]pentan-2-amine
CID 62846047
1-butyl-3-heptylthiourea
CID 19650868
1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiourea
CID 47950224

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(5-methylpyrazin-2-yl)methyl]thiourea?
The IUPAC name of 1-butyl-3-[(5-methylpyrazin-2-yl)methyl]thiourea (CID 116508365) is 1-butyl-3-[(5-methylpyrazin-2-yl)methyl]thiourea.
What is the SMILES notation for 1-butyl-3-[(5-methylpyrazin-2-yl)methyl]thiourea?
The canonical SMILES for 1-butyl-3-[(5-methylpyrazin-2-yl)methyl]thiourea is CCCCNC(=S)NCc1cnc(C)cn1.
What is the InChIKey of 1-butyl-3-[(5-methylpyrazin-2-yl)methyl]thiourea?
The InChIKey is CBGAIKGOKWABQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-3-4-5-12-11(16)15-8-10-7-13-9(2)6-14-10/h6-7H,3-5,8H2,1-2H3,(H2,12,15,16).
What are the key properties of 1-butyl-3-[(5-methylpyrazin-2-yl)methyl]thiourea?
1-butyl-3-[(5-methylpyrazin-2-yl)methyl]thiourea has a molecular weight of 238.36 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(5-methylpyrazin-2-yl)methyl]thiourea is sourced from PubChem (CID 116508365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).