6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carbothioamide

C12H18N4S — CID 106023912

IUPAC6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carbothioamide
SMILESCN1CCCC1CNc1cccc(C(N)=S)n1
InChIInChI=1S/C12H18N4S/c1-16-7-3-4-9(16)8-14-11-6-2-5-10(15-11)12(13)17/h2,5-6,9H,3-4,7-8H2,1H3,(H2,13,17)(H,14,15)
InChIKeyNVKLPJIQIOSFBV-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.22
Rot. Bonds4

About 6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carbothioamide

6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carbothioamide (PubChem CID 106023912) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carbothioamide
PubChem CID106023912
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carbothioamide
SMILESCN1CCCC1CNc1cccc(C(N)=S)n1
InChIInChI=1S/C12H18N4S/c1-16-7-3-4-9(16)8-14-11-6-2-5-10(15-11)12(13)17/h2,5-6,9H,3-4,7-8H2,1H3,(H2,13,17)(H,14,15)
InChIKeyNVKLPJIQIOSFBV-UHFFFAOYSA-N
XLogP1.22
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carbothioamide?
The IUPAC name of 6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carbothioamide (CID 106023912) is 6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carbothioamide is CN1CCCC1CNc1cccc(C(N)=S)n1.
What is the InChIKey of 6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carbothioamide?
The InChIKey is NVKLPJIQIOSFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-16-7-3-4-9(16)8-14-11-6-2-5-10(15-11)12(13)17/h2,5-6,9H,3-4,7-8H2,1H3,(H2,13,17)(H,14,15).
What are the key properties of 6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carbothioamide?
6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 106023912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).