2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide

C12H19N3S — CID 103461840

IUPAC2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide
SMILESCCC(C)(C)CNc1ncccc1C(N)=S
InChIInChI=1S/C12H19N3S/c1-4-12(2,3)8-15-11-9(10(13)16)6-5-7-14-11/h5-7H,4,8H2,1-3H3,(H2,13,16)(H,14,15)
InChIKeyRPLNTLSBLDGXSB-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.56
Rot. Bonds5

About 2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide

2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide (PubChem CID 103461840) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide
PubChem CID103461840
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide
SMILESCCC(C)(C)CNc1ncccc1C(N)=S
InChIInChI=1S/C12H19N3S/c1-4-12(2,3)8-15-11-9(10(13)16)6-5-7-14-11/h5-7H,4,8H2,1-3H3,(H2,13,16)(H,14,15)
InChIKeyRPLNTLSBLDGXSB-UHFFFAOYSA-N
XLogP2.56
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide
CID 83144500
2-(2,2-dimethylbutylamino)-6-methylpyridine-3-carbothioamide
CID 103461825
2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyridine-3-carboxamide
CID 113334693
2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]pyridine-3-carboxamide
CID 113278138
2-[(3-methylphenyl)methylamino]pyridine-3-carbothioamide
CID 54944427
2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide
CID 114116385
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridine-3-carbothioamide
CID 114183857
2-[2-(furan-2-yl)ethylamino]pyridine-3-carbothioamide
CID 54954281
2-[(2,2,3,3-tetramethylcyclopropyl)amino]pyridine-3-carbothioamide
CID 79362302
2-(butylamino)pyridine-3-carboxamide
CID 29031037
2-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyridine-3-carboxamide
CID 78962887
2-(octan-2-ylamino)pyridine-3-carbothioamide
CID 63518030

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide?
The IUPAC name of 2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide (CID 103461840) is 2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide?
The canonical SMILES for 2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide is CCC(C)(C)CNc1ncccc1C(N)=S.
What is the InChIKey of 2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide?
The InChIKey is RPLNTLSBLDGXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-4-12(2,3)8-15-11-9(10(13)16)6-5-7-14-11/h5-7H,4,8H2,1-3H3,(H2,13,16)(H,14,15).
What are the key properties of 2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide?
2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide has a molecular weight of 237.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide is sourced from PubChem (CID 103461840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).