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

C13H14N4OS — CID 62989476

IUPAC6-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carbothioamide
SMILESCOc1cc(CNc2ccc(C(N)=S)cn2)ccn1
InChIInChI=1S/C13H14N4OS/c1-18-12-6-9(4-5-15-12)7-16-11-3-2-10(8-17-11)13(14)19/h2-6,8H,7H2,1H3,(H2,14,19)(H,16,17)
InChIKeyDRJXRKUTQNKNEL-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.73
Rot. Bonds5

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

6-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carbothioamide (PubChem CID 62989476) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 6-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carbothioamide
PubChem CID62989476
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name6-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carbothioamide
SMILESCOc1cc(CNc2ccc(C(N)=S)cn2)ccn1
InChIInChI=1S/C13H14N4OS/c1-18-12-6-9(4-5-15-12)7-16-11-3-2-10(8-17-11)13(14)19/h2-6,8H,7H2,1H3,(H2,14,19)(H,16,17)
InChIKeyDRJXRKUTQNKNEL-UHFFFAOYSA-N
XLogP1.73
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.73
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 6-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carbothioamide?
The IUPAC name of 6-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carbothioamide (CID 62989476) is 6-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carbothioamide.
What is the SMILES notation for 6-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carbothioamide?
The canonical SMILES for 6-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carbothioamide is COc1cc(CNc2ccc(C(N)=S)cn2)ccn1.
What is the InChIKey of 6-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carbothioamide?
The InChIKey is DRJXRKUTQNKNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-18-12-6-9(4-5-15-12)7-16-11-3-2-10(8-17-11)13(14)19/h2-6,8H,7H2,1H3,(H2,14,19)(H,16,17).
What are the key properties of 6-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carbothioamide?
6-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carbothioamide has a molecular weight of 274.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carbothioamide is sourced from PubChem (CID 62989476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).