2-(octan-2-ylamino)pyridine-3-carbothioamide

C14H23N3S — CID 63518030

IUPAC2-(octan-2-ylamino)pyridine-3-carbothioamide
SMILESCCCCCCC(C)Nc1ncccc1C(N)=S
InChIInChI=1S/C14H23N3S/c1-3-4-5-6-8-11(2)17-14-12(13(15)18)9-7-10-16-14/h7,9-11H,3-6,8H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyWRASCBSLRBMSBT-UHFFFAOYSA-N
MW265.43 g/mol
LogP3.49
Rot. Bonds8

About 2-(octan-2-ylamino)pyridine-3-carbothioamide

2-(octan-2-ylamino)pyridine-3-carbothioamide (PubChem CID 63518030) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 2-(octan-2-ylamino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(octan-2-ylamino)pyridine-3-carbothioamide
PubChem CID63518030
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name2-(octan-2-ylamino)pyridine-3-carbothioamide
SMILESCCCCCCC(C)Nc1ncccc1C(N)=S
InChIInChI=1S/C14H23N3S/c1-3-4-5-6-8-11(2)17-14-12(13(15)18)9-7-10-16-14/h7,9-11H,3-6,8H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyWRASCBSLRBMSBT-UHFFFAOYSA-N
XLogP3.49
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(octan-2-ylamino)pyridine-3-carbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

2-N-octan-2-ylpyridine-2,3-diamine
CID 61476406
2-[(3-carbamothioyl-2-pyridinyl)amino]-N-propylpropanamide
CID 54958501
N-heptan-2-yl-3-(trifluoromethyl)pyridin-2-amine
CID 63541338
methyl 2-[(3-carbamothioyl-2-pyridinyl)amino]propanoate
CID 61497791
2-(octan-4-ylamino)pyridine-3-carboxamide
CID 113249998
2-(hexan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877381
2-[(3-carbamothioyl-2-pyridinyl)amino]-N-ethyl-N-methylpropanamide
CID 103110451
2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide
CID 115368067
2-amino-N-heptan-2-ylpyridine-3-carboxamide
CID 62073629
2-(1-thiophen-2-ylethylamino)pyridine-3-carbothioamide
CID 43534447
2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide
CID 114017059
5,6-dimethyl-3-(octan-2-ylamino)pyridazine-4-carbothioamide
CID 63518380

Frequently Asked Questions

What is the IUPAC name of 2-(octan-2-ylamino)pyridine-3-carbothioamide?
The IUPAC name of 2-(octan-2-ylamino)pyridine-3-carbothioamide (CID 63518030) is 2-(octan-2-ylamino)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(octan-2-ylamino)pyridine-3-carbothioamide?
The canonical SMILES for 2-(octan-2-ylamino)pyridine-3-carbothioamide is CCCCCCC(C)Nc1ncccc1C(N)=S.
What is the InChIKey of 2-(octan-2-ylamino)pyridine-3-carbothioamide?
The InChIKey is WRASCBSLRBMSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-3-4-5-6-8-11(2)17-14-12(13(15)18)9-7-10-16-14/h7,9-11H,3-6,8H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of 2-(octan-2-ylamino)pyridine-3-carbothioamide?
2-(octan-2-ylamino)pyridine-3-carbothioamide has a molecular weight of 265.43 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octan-2-ylamino)pyridine-3-carbothioamide is sourced from PubChem (CID 63518030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).