2-(1-adamantylamino)-6-methylpyridine-4-carbothioamide

C17H23N3S — CID 114767043

IUPAC2-(1-adamantylamino)-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C17H23N3S/c1-10-2-14(16(18)21)6-15(19-10)20-17-7-11-3-12(8-17)5-13(4-11)9-17/h2,6,11-13H,3-5,7-9H2,1H3,(H2,18,21)(H,19,20)
InChIKeyMWYOIZYOMBFERU-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.40
Rot. Bonds3

About 2-(1-adamantylamino)-6-methylpyridine-4-carbothioamide

2-(1-adamantylamino)-6-methylpyridine-4-carbothioamide (PubChem CID 114767043) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-(1-adamantylamino)-6-methylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(1-adamantylamino)-6-methylpyridine-4-carbothioamide
PubChem CID114767043
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name2-(1-adamantylamino)-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C17H23N3S/c1-10-2-14(16(18)21)6-15(19-10)20-17-7-11-3-12(8-17)5-13(4-11)9-17/h2,6,11-13H,3-5,7-9H2,1H3,(H2,18,21)(H,19,20)
InChIKeyMWYOIZYOMBFERU-UHFFFAOYSA-N
XLogP3.40
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantyl)-6-hydrazinyl-2-methylpyrimidin-4-amine
CID 80911297
N-(4-carbamothioyl-6-methyl-2-pyridinyl)acetamide
CID 87180864
2-methyl-6-(propan-2-ylamino)pyridine-4-carbothioamide
CID 58503833
2-methyl-6-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridine-4-carbothioamide
CID 114767799
2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-4-carbothioamide
CID 114767900
2-methyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-4-carbothioamide
CID 114767729
4-N-(1-adamantyl)pyrimidine-2,4,6-triamine
CID 80767917
2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide
CID 114767979
2-methyl-6-(2-methylbutan-2-ylamino)pyridine-4-carbothioamide
CID 114767006
2-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridine-4-carbothioamide
CID 114767423
2-(3,4-dimethylanilino)-6-methylpyridine-4-carbothioamide
CID 114767157
2-methyl-6-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-4-carbothioamide
CID 114767732

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylamino)-6-methylpyridine-4-carbothioamide?
The IUPAC name of 2-(1-adamantylamino)-6-methylpyridine-4-carbothioamide (CID 114767043) is 2-(1-adamantylamino)-6-methylpyridine-4-carbothioamide.
What is the SMILES notation for 2-(1-adamantylamino)-6-methylpyridine-4-carbothioamide?
The canonical SMILES for 2-(1-adamantylamino)-6-methylpyridine-4-carbothioamide is Cc1cc(C(N)=S)cc(NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 2-(1-adamantylamino)-6-methylpyridine-4-carbothioamide?
The InChIKey is MWYOIZYOMBFERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-10-2-14(16(18)21)6-15(19-10)20-17-7-11-3-12(8-17)5-13(4-11)9-17/h2,6,11-13H,3-5,7-9H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of 2-(1-adamantylamino)-6-methylpyridine-4-carbothioamide?
2-(1-adamantylamino)-6-methylpyridine-4-carbothioamide has a molecular weight of 301.46 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylamino)-6-methylpyridine-4-carbothioamide is sourced from PubChem (CID 114767043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).