2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-6-methylpyridine-4-carbothioamide

C16H17N3S — CID 114767786

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(NCC2Cc3ccccc32)n1
InChIInChI=1S/C16H17N3S/c1-10-6-12(16(17)20)8-15(19-10)18-9-13-7-11-4-2-3-5-14(11)13/h2-6,8,13H,7,9H2,1H3,(H2,17,20)(H,18,19)
InChIKeyOZXZQFADRPSNLQ-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.78
Rot. Bonds4

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-6-methylpyridine-4-carbothioamide

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-6-methylpyridine-4-carbothioamide (PubChem CID 114767786) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-6-methylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-6-methylpyridine-4-carbothioamide
PubChem CID114767786
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(NCC2Cc3ccccc32)n1
InChIInChI=1S/C16H17N3S/c1-10-6-12(16(17)20)8-15(19-10)18-9-13-7-11-4-2-3-5-14(11)13/h2-6,8,13H,7,9H2,1H3,(H2,17,20)(H,18,19)
InChIKeyOZXZQFADRPSNLQ-UHFFFAOYSA-N
XLogP2.78
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-6-methylpyridine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-6-methylpyridine-4-carbothioamide?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-6-methylpyridine-4-carbothioamide (CID 114767786) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-6-methylpyridine-4-carbothioamide.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-6-methylpyridine-4-carbothioamide?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-6-methylpyridine-4-carbothioamide is Cc1cc(C(N)=S)cc(NCC2Cc3ccccc32)n1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-6-methylpyridine-4-carbothioamide?
The InChIKey is OZXZQFADRPSNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-10-6-12(16(17)20)8-15(19-10)18-9-13-7-11-4-2-3-5-14(11)13/h2-6,8,13H,7,9H2,1H3,(H2,17,20)(H,18,19).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-6-methylpyridine-4-carbothioamide?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-6-methylpyridine-4-carbothioamide has a molecular weight of 283.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-6-methylpyridine-4-carbothioamide is sourced from PubChem (CID 114767786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).