methyl N'-(4-methyl-5-pentylcyclopenten-1-yl)-N-(pyrazine-2-carbonyl)carbamimidothioate

C18H26N4OS — CID 143481566

IUPACmethyl N'-(4-methyl-5-pentylcyclopenten-1-yl)-N-(pyrazine-2-carbonyl)carbamimidothioate
SMILESCCCCCC1C(/N=C(/NC(=O)c2cnccn2)SC)=CCC1C
InChIInChI=1S/C18H26N4OS/c1-4-5-6-7-14-13(2)8-9-15(14)21-18(24-3)22-17(23)16-12-19-10-11-20-16/h9-14H,4-8H2,1-3H3,(H,21,22,23)
InChIKeyRJEUDZNCAHAGNF-UHFFFAOYSA-N
MW346.50 g/mol
LogP4.05
Rot. Bonds6

About methyl N'-(4-methyl-5-pentylcyclopenten-1-yl)-N-(pyrazine-2-carbonyl)carbamimidothioate

methyl N'-(4-methyl-5-pentylcyclopenten-1-yl)-N-(pyrazine-2-carbonyl)carbamimidothioate (PubChem CID 143481566) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is methyl N'-(4-methyl-5-pentylcyclopenten-1-yl)-N-(pyrazine-2-carbonyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(4-methyl-5-pentylcyclopenten-1-yl)-N-(pyrazine-2-carbonyl)carbamimidothioate
PubChem CID143481566
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Namemethyl N'-(4-methyl-5-pentylcyclopenten-1-yl)-N-(pyrazine-2-carbonyl)carbamimidothioate
SMILESCCCCCC1C(/N=C(/NC(=O)c2cnccn2)SC)=CCC1C
InChIInChI=1S/C18H26N4OS/c1-4-5-6-7-14-13(2)8-9-15(14)21-18(24-3)22-17(23)16-12-19-10-11-20-16/h9-14H,4-8H2,1-3H3,(H,21,22,23)
InChIKeyRJEUDZNCAHAGNF-UHFFFAOYSA-N
XLogP4.05
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(4-methyl-5-pentylcyclopenten-1-yl)-N-(pyrazine-2-carbonyl)carbamimidothioate?
The IUPAC name of methyl N'-(4-methyl-5-pentylcyclopenten-1-yl)-N-(pyrazine-2-carbonyl)carbamimidothioate (CID 143481566) is methyl N'-(4-methyl-5-pentylcyclopenten-1-yl)-N-(pyrazine-2-carbonyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(4-methyl-5-pentylcyclopenten-1-yl)-N-(pyrazine-2-carbonyl)carbamimidothioate?
The canonical SMILES for methyl N'-(4-methyl-5-pentylcyclopenten-1-yl)-N-(pyrazine-2-carbonyl)carbamimidothioate is CCCCCC1C(/N=C(/NC(=O)c2cnccn2)SC)=CCC1C.
What is the InChIKey of methyl N'-(4-methyl-5-pentylcyclopenten-1-yl)-N-(pyrazine-2-carbonyl)carbamimidothioate?
The InChIKey is RJEUDZNCAHAGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-4-5-6-7-14-13(2)8-9-15(14)21-18(24-3)22-17(23)16-12-19-10-11-20-16/h9-14H,4-8H2,1-3H3,(H,21,22,23).
What are the key properties of methyl N'-(4-methyl-5-pentylcyclopenten-1-yl)-N-(pyrazine-2-carbonyl)carbamimidothioate?
methyl N'-(4-methyl-5-pentylcyclopenten-1-yl)-N-(pyrazine-2-carbonyl)carbamimidothioate has a molecular weight of 346.50 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4-methyl-5-pentylcyclopenten-1-yl)-N-(pyrazine-2-carbonyl)carbamimidothioate is sourced from PubChem (CID 143481566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).