3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide

C12H13N3OS — CID 113269665

IUPAC3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide
SMILESCc1ccc(CNc2cnccc2C(N)=S)o1
InChIInChI=1S/C12H13N3OS/c1-8-2-3-9(16-8)6-15-11-7-14-5-4-10(11)12(13)17/h2-5,7,15H,6H2,1H3,(H2,13,17)
InChIKeyJNTDSBGRGBMBBW-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.23
Rot. Bonds4

About 3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide

3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide (PubChem CID 113269665) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide
PubChem CID113269665
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide
SMILESCc1ccc(CNc2cnccc2C(N)=S)o1
InChIInChI=1S/C12H13N3OS/c1-8-2-3-9(16-8)6-15-11-7-14-5-4-10(11)12(13)17/h2-5,7,15H,6H2,1H3,(H2,13,17)
InChIKeyJNTDSBGRGBMBBW-UHFFFAOYSA-N
XLogP2.23
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide
CID 113269667
3-(2-fluoroethylamino)pyridine-4-carbothioamide
CID 130504428
3-(tert-butylamino)pyridine-4-carbothioamide
CID 114288000
3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide
CID 112669875
3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide
CID 113269660
3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide
CID 113269693
2-[(4-carbamothioyl-3-pyridinyl)amino]-N,N-dimethylacetamide
CID 114288182
6-methyl-2-[(5-methylfuran-2-yl)methylamino]pyrimidine-4-carbothioamide
CID 107547305
3-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide
CID 114942551
3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide
CID 114288202
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide
CID 106302999
3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide
CID 114288483

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide?
The IUPAC name of 3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide (CID 113269665) is 3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide is Cc1ccc(CNc2cnccc2C(N)=S)o1.
What is the InChIKey of 3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide?
The InChIKey is JNTDSBGRGBMBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8-2-3-9(16-8)6-15-11-7-14-5-4-10(11)12(13)17/h2-5,7,15H,6H2,1H3,(H2,13,17).
What are the key properties of 3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide?
3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide has a molecular weight of 247.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylfuran-2-yl)methylamino]pyridine-4-carbothioamide is sourced from PubChem (CID 113269665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).