6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide

C13H14N4S — CID 114700514

IUPAC6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide
SMILESCc1cnccc1CNc1cccc(C(N)=S)n1
InChIInChI=1S/C13H14N4S/c1-9-7-15-6-5-10(9)8-16-12-4-2-3-11(17-12)13(14)18/h2-7H,8H2,1H3,(H2,14,18)(H,16,17)
InChIKeyBAVKWLPGNLWNBD-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.03
Rot. Bonds4

About 6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide

6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide (PubChem CID 114700514) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide
PubChem CID114700514
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide
SMILESCc1cnccc1CNc1cccc(C(N)=S)n1
InChIInChI=1S/C13H14N4S/c1-9-7-15-6-5-10(9)8-16-12-4-2-3-11(17-12)13(14)18/h2-7H,8H2,1H3,(H2,14,18)(H,16,17)
InChIKeyBAVKWLPGNLWNBD-UHFFFAOYSA-N
XLogP2.03
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.03
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

6-N-[(3-methyl-4-pyridinyl)methyl]pyridine-2,6-diamine
CID 114702189
2-methyl-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carbothioamide
CID 114768022
6-(ethylamino)pyridine-2-carbothioamide
CID 64587628
N-[(3-methyl-4-pyridinyl)methyl]-6-(propylamino)pyridine-2-carboxamide
CID 114701818
3-[(3-methyl-4-pyridinyl)methylamino]pyridazine-4-carbothioamide
CID 114700515
6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 64596062
4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]pyridine-3-carbothioamide
CID 114700504
6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide
CID 64596075
5-amino-2-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carboxamide
CID 114090671
6-(2-propan-2-yloxyethylamino)pyridine-2-carbothioamide
CID 104761801
3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114700470
6-(thiophen-3-ylmethylamino)pyridine-2-carbothioamide
CID 64594893

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide?
The IUPAC name of 6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide (CID 114700514) is 6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide is Cc1cnccc1CNc1cccc(C(N)=S)n1.
What is the InChIKey of 6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide?
The InChIKey is BAVKWLPGNLWNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-9-7-15-6-5-10(9)8-16-12-4-2-3-11(17-12)13(14)18/h2-7H,8H2,1H3,(H2,14,18)(H,16,17).
What are the key properties of 6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide?
6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide has a molecular weight of 258.35 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 114700514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).