4,6-dimethyl-2-[(3-methylcyclopentyl)methylamino]pyridine-3-carbothioamide

C15H23N3S — CID 107413442

IUPAC4,6-dimethyl-2-[(3-methylcyclopentyl)methylamino]pyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(NCC2CCC(C)C2)n1
InChIInChI=1S/C15H23N3S/c1-9-4-5-12(6-9)8-17-15-13(14(16)19)10(2)7-11(3)18-15/h7,9,12H,4-6,8H2,1-3H3,(H2,16,19)(H,17,18)
InChIKeyZBZAQQKJKNRPTA-UHFFFAOYSA-N
MW277.44 g/mol
LogP3.18
Rot. Bonds4

About 4,6-dimethyl-2-[(3-methylcyclopentyl)methylamino]pyridine-3-carbothioamide

4,6-dimethyl-2-[(3-methylcyclopentyl)methylamino]pyridine-3-carbothioamide (PubChem CID 107413442) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 4,6-dimethyl-2-[(3-methylcyclopentyl)methylamino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name4,6-dimethyl-2-[(3-methylcyclopentyl)methylamino]pyridine-3-carbothioamide
PubChem CID107413442
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name4,6-dimethyl-2-[(3-methylcyclopentyl)methylamino]pyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(NCC2CCC(C)C2)n1
InChIInChI=1S/C15H23N3S/c1-9-4-5-12(6-9)8-17-15-13(14(16)19)10(2)7-11(3)18-15/h7,9,12H,4-6,8H2,1-3H3,(H2,16,19)(H,17,18)
InChIKeyZBZAQQKJKNRPTA-UHFFFAOYSA-N
XLogP3.18
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4,6-dimethyl-2-[(3-methylcyclopentyl)methylamino]pyridine-3-carbothioamide?
The IUPAC name of 4,6-dimethyl-2-[(3-methylcyclopentyl)methylamino]pyridine-3-carbothioamide (CID 107413442) is 4,6-dimethyl-2-[(3-methylcyclopentyl)methylamino]pyridine-3-carbothioamide.
What is the SMILES notation for 4,6-dimethyl-2-[(3-methylcyclopentyl)methylamino]pyridine-3-carbothioamide?
The canonical SMILES for 4,6-dimethyl-2-[(3-methylcyclopentyl)methylamino]pyridine-3-carbothioamide is Cc1cc(C)c(C(N)=S)c(NCC2CCC(C)C2)n1.
What is the InChIKey of 4,6-dimethyl-2-[(3-methylcyclopentyl)methylamino]pyridine-3-carbothioamide?
The InChIKey is ZBZAQQKJKNRPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-9-4-5-12(6-9)8-17-15-13(14(16)19)10(2)7-11(3)18-15/h7,9,12H,4-6,8H2,1-3H3,(H2,16,19)(H,17,18).
What are the key properties of 4,6-dimethyl-2-[(3-methylcyclopentyl)methylamino]pyridine-3-carbothioamide?
4,6-dimethyl-2-[(3-methylcyclopentyl)methylamino]pyridine-3-carbothioamide has a molecular weight of 277.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[(3-methylcyclopentyl)methylamino]pyridine-3-carbothioamide is sourced from PubChem (CID 107413442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).