2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide

C12H17N3OS2 — CID 114767979

IUPAC2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(NC2CCS(=O)CC2)n1
InChIInChI=1S/C12H17N3OS2/c1-8-6-9(12(13)17)7-11(14-8)15-10-2-4-18(16)5-3-10/h6-7,10H,2-5H2,1H3,(H2,13,17)(H,14,15)
InChIKeyJVQXGCUXXBKRBY-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.35
Rot. Bonds3

About 2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide

2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide (PubChem CID 114767979) has the molecular formula C12H17N3OS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide
PubChem CID114767979
Molecular FormulaC12H17N3OS2
Molecular Weight283.42 g/mol
Exact Mass283.08
IUPAC Name2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(NC2CCS(=O)CC2)n1
InChIInChI=1S/C12H17N3OS2/c1-8-6-9(12(13)17)7-11(14-8)15-10-2-4-18(16)5-3-10/h6-7,10H,2-5H2,1H3,(H2,13,17)(H,14,15)
InChIKeyJVQXGCUXXBKRBY-UHFFFAOYSA-N
XLogP1.35
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.35
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

2-(cyclobutylamino)-6-methylpyridine-4-carbothioamide
CID 58503678
2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-4-carbothioamide
CID 114767900
N-(4-carbamothioyl-6-methyl-2-pyridinyl)acetamide
CID 87180864
3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide
CID 113480025
2-[(2-methoxycyclopentyl)amino]-6-methylpyridine-4-carbothioamide
CID 114767568
2-methyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-4-carbothioamide
CID 114767729
2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide
CID 107548069
2-methyl-6-(propan-2-ylamino)pyridine-4-carbothioamide
CID 58503833
4-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]-N-cyclopropylbutanamide
CID 114767803
2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-6-methylpyridine-4-carbothioamide
CID 114767390
2-(1-adamantylamino)-6-methylpyridine-4-carbothioamide
CID 114767043
2-(3,4-dimethylanilino)-6-methylpyridine-4-carbothioamide
CID 114767157

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide?
The IUPAC name of 2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide (CID 114767979) is 2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide.
What is the SMILES notation for 2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide?
The canonical SMILES for 2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide is Cc1cc(C(N)=S)cc(NC2CCS(=O)CC2)n1.
What is the InChIKey of 2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide?
The InChIKey is JVQXGCUXXBKRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS2/c1-8-6-9(12(13)17)7-11(14-8)15-10-2-4-18(16)5-3-10/h6-7,10H,2-5H2,1H3,(H2,13,17)(H,14,15).
What are the key properties of 2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide?
2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide has a molecular weight of 283.42 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(1-oxothian-4-yl)amino]pyridine-4-carbothioamide is sourced from PubChem (CID 114767979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).