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

C13H21N3S — CID 83144500

IUPAC2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide
SMILESCC(CNc1ncccc1C(N)=S)C(C)(C)C
InChIInChI=1S/C13H21N3S/c1-9(13(2,3)4)8-16-12-10(11(14)17)6-5-7-15-12/h5-7,9H,8H2,1-4H3,(H2,14,17)(H,15,16)
InChIKeyMKYMPIHYGLVGPN-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.81
Rot. Bonds4

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

2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide (PubChem CID 83144500) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide
PubChem CID83144500
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide
SMILESCC(CNc1ncccc1C(N)=S)C(C)(C)C
InChIInChI=1S/C13H21N3S/c1-9(13(2,3)4)8-16-12-10(11(14)17)6-5-7-15-12/h5-7,9H,8H2,1-4H3,(H2,14,17)(H,15,16)
InChIKeyMKYMPIHYGLVGPN-UHFFFAOYSA-N
XLogP2.81
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.81
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-(2,2-dimethylbutylamino)pyridine-3-carbothioamide
CID 103461840
2-[(3-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide
CID 61360383
4-[(3-carbamoyl-2-pyridinyl)amino]-3-methylbutanoic acid
CID 81065361
methyl 2-[(3-carbamothioyl-2-pyridinyl)amino]propanoate
CID 61497791
2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridine-3-carboxamide
CID 113227750
2-[(3-methylphenyl)methylamino]pyridine-3-carbothioamide
CID 54944427
2-(octan-2-ylamino)pyridine-3-carbothioamide
CID 63518030
2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide
CID 114116385
2-[(3-carbamothioyl-2-pyridinyl)amino]-N-propylpropanamide
CID 54958501
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridine-3-carbothioamide
CID 114183857
2-(3-aminobutylamino)pyridine-3-carboxamide
CID 63251486
2-(1-thiophen-2-ylethylamino)pyridine-3-carbothioamide
CID 43534447

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide?
The IUPAC name of 2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide (CID 83144500) is 2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide?
The canonical SMILES for 2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide is CC(CNc1ncccc1C(N)=S)C(C)(C)C.
What is the InChIKey of 2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide?
The InChIKey is MKYMPIHYGLVGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-9(13(2,3)4)8-16-12-10(11(14)17)6-5-7-15-12/h5-7,9H,8H2,1-4H3,(H2,14,17)(H,15,16).
What are the key properties of 2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide?
2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide has a molecular weight of 251.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide is sourced from PubChem (CID 83144500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).