5-[(2-methylsulfanylcyclopentyl)amino]pyrazine-2-carbothioamide

C11H16N4S2 — CID 114121592

IUPAC5-[(2-methylsulfanylcyclopentyl)amino]pyrazine-2-carbothioamide
SMILESCSC1CCCC1Nc1cnc(C(N)=S)cn1
InChIInChI=1S/C11H16N4S2/c1-17-9-4-2-3-7(9)15-10-6-13-8(5-14-10)11(12)16/h5-7,9H,2-4H2,1H3,(H2,12,16)(H,14,15)
InChIKeyHZCHHBUGKXXDAJ-UHFFFAOYSA-N
MW268.41 g/mol
LogP1.81
Rot. Bonds4

About 5-[(2-methylsulfanylcyclopentyl)amino]pyrazine-2-carbothioamide

5-[(2-methylsulfanylcyclopentyl)amino]pyrazine-2-carbothioamide (PubChem CID 114121592) has the molecular formula C11H16N4S2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 5-[(2-methylsulfanylcyclopentyl)amino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name5-[(2-methylsulfanylcyclopentyl)amino]pyrazine-2-carbothioamide
PubChem CID114121592
Molecular FormulaC11H16N4S2
Molecular Weight268.41 g/mol
Exact Mass268.08
IUPAC Name5-[(2-methylsulfanylcyclopentyl)amino]pyrazine-2-carbothioamide
SMILESCSC1CCCC1Nc1cnc(C(N)=S)cn1
InChIInChI=1S/C11H16N4S2/c1-17-9-4-2-3-7(9)15-10-6-13-8(5-14-10)11(12)16/h5-7,9H,2-4H2,1H3,(H2,12,16)(H,14,15)
InChIKeyHZCHHBUGKXXDAJ-UHFFFAOYSA-N
XLogP1.81
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylsulfanylcyclopentyl)amino]pyrazine-2-carbothioamide?
The IUPAC name of 5-[(2-methylsulfanylcyclopentyl)amino]pyrazine-2-carbothioamide (CID 114121592) is 5-[(2-methylsulfanylcyclopentyl)amino]pyrazine-2-carbothioamide.
What is the SMILES notation for 5-[(2-methylsulfanylcyclopentyl)amino]pyrazine-2-carbothioamide?
The canonical SMILES for 5-[(2-methylsulfanylcyclopentyl)amino]pyrazine-2-carbothioamide is CSC1CCCC1Nc1cnc(C(N)=S)cn1.
What is the InChIKey of 5-[(2-methylsulfanylcyclopentyl)amino]pyrazine-2-carbothioamide?
The InChIKey is HZCHHBUGKXXDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S2/c1-17-9-4-2-3-7(9)15-10-6-13-8(5-14-10)11(12)16/h5-7,9H,2-4H2,1H3,(H2,12,16)(H,14,15).
What are the key properties of 5-[(2-methylsulfanylcyclopentyl)amino]pyrazine-2-carbothioamide?
5-[(2-methylsulfanylcyclopentyl)amino]pyrazine-2-carbothioamide has a molecular weight of 268.41 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylsulfanylcyclopentyl)amino]pyrazine-2-carbothioamide is sourced from PubChem (CID 114121592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).