2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-3-carbothioamide

C13H19N3OS — CID 114119402

IUPAC2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-3-carbothioamide
SMILESCOC1CC(Nc2ncccc2C(N)=S)C1(C)C
InChIInChI=1S/C13H19N3OS/c1-13(2)9(7-10(13)17-3)16-12-8(11(14)18)5-4-6-15-12/h4-6,9-10H,7H2,1-3H3,(H2,14,18)(H,15,16)
InChIKeyBIPJMDPGVPHCAN-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.94
Rot. Bonds4

About 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-3-carbothioamide

2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-3-carbothioamide (PubChem CID 114119402) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-3-carbothioamide
PubChem CID114119402
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-3-carbothioamide
SMILESCOC1CC(Nc2ncccc2C(N)=S)C1(C)C
InChIInChI=1S/C13H19N3OS/c1-13(2)9(7-10(13)17-3)16-12-8(11(14)18)5-4-6-15-12/h4-6,9-10H,7H2,1-3H3,(H2,14,18)(H,15,16)
InChIKeyBIPJMDPGVPHCAN-UHFFFAOYSA-N
XLogP1.94
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-3-carbothioamide?
The IUPAC name of 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-3-carbothioamide (CID 114119402) is 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-3-carbothioamide.
What is the SMILES notation for 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-3-carbothioamide?
The canonical SMILES for 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-3-carbothioamide is COC1CC(Nc2ncccc2C(N)=S)C1(C)C.
What is the InChIKey of 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-3-carbothioamide?
The InChIKey is BIPJMDPGVPHCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-13(2)9(7-10(13)17-3)16-12-8(11(14)18)5-4-6-15-12/h4-6,9-10H,7H2,1-3H3,(H2,14,18)(H,15,16).
What are the key properties of 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-3-carbothioamide?
2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-3-carbothioamide has a molecular weight of 265.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-3-carbothioamide is sourced from PubChem (CID 114119402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).