2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide

C12H19N3S2 — CID 81053938

IUPAC2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide
SMILESCSCCCNc1cc(C)nc(C)c1C(N)=S
InChIInChI=1S/C12H19N3S2/c1-8-7-10(14-5-4-6-17-3)11(12(13)16)9(2)15-8/h7H,4-6H2,1-3H3,(H2,13,16)(H,14,15)
InChIKeyGLOUTRNBSIXPEQ-UHFFFAOYSA-N
MW269.44 g/mol
LogP2.50
Rot. Bonds6

About 2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide

2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide (PubChem CID 81053938) has the molecular formula C12H19N3S2 and a molecular weight of 269.44 g/mol. Its IUPAC name is 2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide
PubChem CID81053938
Molecular FormulaC12H19N3S2
Molecular Weight269.44 g/mol
Exact Mass269.10
IUPAC Name2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide
SMILESCSCCCNc1cc(C)nc(C)c1C(N)=S
InChIInChI=1S/C12H19N3S2/c1-8-7-10(14-5-4-6-17-3)11(12(13)16)9(2)15-8/h7H,4-6H2,1-3H3,(H2,13,16)(H,14,15)
InChIKeyGLOUTRNBSIXPEQ-UHFFFAOYSA-N
XLogP2.50
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide (CID 81053938) is 2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide is CSCCCNc1cc(C)nc(C)c1C(N)=S.
What is the InChIKey of 2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide?
The InChIKey is GLOUTRNBSIXPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S2/c1-8-7-10(14-5-4-6-17-3)11(12(13)16)9(2)15-8/h7H,4-6H2,1-3H3,(H2,13,16)(H,14,15).
What are the key properties of 2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide?
2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide has a molecular weight of 269.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide is sourced from PubChem (CID 81053938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).