3-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carbothioamide

C11H17N5S — CID 55102703

IUPAC3-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carbothioamide
SMILESCN1CCC(Nc2nccnc2C(N)=S)CC1
InChIInChI=1S/C11H17N5S/c1-16-6-2-8(3-7-16)15-11-9(10(12)17)13-4-5-14-11/h4-5,8H,2-3,6-7H2,1H3,(H2,12,17)(H,14,15)
InChIKeyDILAKLKZHIWBLD-UHFFFAOYSA-N
MW251.36 g/mol
LogP0.62
Rot. Bonds3

About 3-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carbothioamide

3-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carbothioamide (PubChem CID 55102703) has the molecular formula C11H17N5S and a molecular weight of 251.36 g/mol. Its IUPAC name is 3-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carbothioamide
PubChem CID55102703
Molecular FormulaC11H17N5S
Molecular Weight251.36 g/mol
Exact Mass251.12
IUPAC Name3-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carbothioamide
SMILESCN1CCC(Nc2nccnc2C(N)=S)CC1
InChIInChI=1S/C11H17N5S/c1-16-6-2-8(3-7-16)15-11-9(10(12)17)13-4-5-14-11/h4-5,8H,2-3,6-7H2,1H3,(H2,12,17)(H,14,15)
InChIKeyDILAKLKZHIWBLD-UHFFFAOYSA-N
XLogP0.62
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 50.62
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 3-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carbothioamide (CID 55102703) is 3-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carbothioamide is CN1CCC(Nc2nccnc2C(N)=S)CC1.
What is the InChIKey of 3-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carbothioamide?
The InChIKey is DILAKLKZHIWBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S/c1-16-6-2-8(3-7-16)15-11-9(10(12)17)13-4-5-14-11/h4-5,8H,2-3,6-7H2,1H3,(H2,12,17)(H,14,15).
What are the key properties of 3-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carbothioamide?
3-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carbothioamide has a molecular weight of 251.36 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carbothioamide is sourced from PubChem (CID 55102703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).